1SeTeW-1

Atoms: SeTeW Convex hull Stiffness tensor Phonons Deformation potentials Band structure and DOS Effective masses Electronic band structure (HSE06@PBE) Electronic band structure (G₀W₀@PBE) Born charges Second harmonic generation Optical polarizability Infrared polarizability Raman spectrum Optical absorption (BSE and RPA) Bader charges Piezoelectric tensor Shift current Miscellaneous

Structure info
Layer group	p3m1
Layer group number	69
Structure origin	janus10-19

Stability
Energy above convex hull [eV/atom]	0.042
Heat of formation [eV/atom]	-0.324
Dynamically stable	Yes

Basic properties
Magnetic state	NM
Band gap [eV]	1.037
Band gap (HSE06) [eV]	1.493
Band gap (G₀W₀) [eV]	1.800

Repeat: Download: XYZ CIF JSON

Axis	x [Å]	y [Å]	z [Å]	Periodic
1	3.433	-0.000	0.000	Yes
2	-1.716	2.973	0.000	Yes
3	-0.000	0.000	18.232	No

Lengths [Å]	3.433	3.433	18.232
Angles [°]	90.000	90.000	120.000

SeTeW (1SeTeW-1)
Heat of formation [eV/atom]	-0.32
Energy above convex hull [eV/atom]	0.04

Monolayers from C2DB
WSe₂, (1WSe2-1)	-0.59 eV/atom
W₂Se₄, (2WSe2-1)	-0.50 eV/atom
W₁₃Se₂₄, (1W13Se24-1)	-0.41 eV/atom
WSe₂, (1WSe2-2)	-0.34 eV/atom
SeTeW, (1SeTeW-1)	-0.32 eV/atom
Se₂W₂, (2SeW-1)	-0.21 eV/atom
W₂Te₄, (2WTe2-1)	-0.14 eV/atom
SeTeW, (1SeTeW-2)	-0.12 eV/atom
WTe₂, (1WTe2-1)	-0.11 eV/atom
Se₂W₂, (2SeW-2)	0.00 eV/atom
W₁₈Te₃₂, (2W9Te16-1)	0.02 eV/atom
W₁₇Te₃₂, (1W17Te32-1)	0.03 eV/atom
WTe₂, (1WTe2-2)	0.08 eV/atom
W₂Te₆, (2WTe3-1)	0.09 eV/atom
Se₂W₂, (2SeW-3)	0.11 eV/atom
Se₂W₂, (2SeW-4)	0.11 eV/atom
WSe₂, (1WSe2-3)	0.12 eV/atom
Te₂, (2Te-1)	0.16 eV/atom
Se₂W₂, (2SeW-5)	0.21 eV/atom
Se₂, (2Se-1)	0.21 eV/atom
Te₂W₂, (2TeW-1)	0.22 eV/atom
Te₂W₂, (2TeW-2)	0.25 eV/atom
Te₂, (2Te-2)	0.29 eV/atom
Se₂, (2Se-2)	0.29 eV/atom
Te₂W₂, (2TeW-3)	0.30 eV/atom
Te₂W₂, (2TeW-4)	0.31 eV/atom
W₂Se₄, (2WSe2-2)	0.52 eV/atom
WTe₂, (1WTe2-3)	0.58 eV/atom
Te₂W₂, (2TeW-5)	0.67 eV/atom
W₂Te₄, (2WTe2-2)	0.84 eV/atom
Te₂W₂, (2TeW-6)	0.92 eV/atom

Bulk crystals from OQMD123
Se₄W₂	-0.59 eV/atom
Te₈W₄	-0.13 eV/atom
Se₃	0.00 eV/atom
Te₃	0.00 eV/atom
W	0.00 eV/atom

C_ij (N/m)	xx	yy	xy
xx	103.97	17.64	-0.00
yy	17.70	104.06	-0.00
xy	0.00	0.00	86.51

Stiffness tensor eigenvalues
Eigenvalue 0	86.34 N/m
Eigenvalue 1	86.51 N/m
Eigenvalue 2	121.68 N/m

Property	Value
Minimum eigenvalue of Hessian [eV/Å²]	-0.00

D_VB (eV)	xx	yy	xy
Γ	2.37	2.36	0.00
M	-2.41	-8.27	5.08
K	-1.45	-1.45	0.00
k_VBM	-1.45	-1.45	0.00

	xx	yy	xy
Band Gap	-5.76	-5.76	-0.00

D_CB (eV)	xx	yy	xy
Γ	-5.37	-5.39	0.00
M	-7.48	-6.83	-0.57
K	-7.21	-7.21	0.00
k_CBM	-7.21	-7.21	0.00

Property (VBM)	Value
Min eff. mass	0.40 m₀
Max eff. mass	0.40 m₀
DOS eff. mass	0.40 m₀
Crystal coordinates	[0.333, 0.333]
Warping parameter	-0.000
Barrier height	> 172.7 meV
Distance to barrier	> 0.028 Å^-1

Property (CBM)	Value
Min eff. mass	0.47 m₀
Max eff. mass	0.47 m₀
DOS eff. mass	0.47 m₀
Crystal coordinates	[0.333, 0.333]
Warping parameter	0.000
Barrier height	> 196.9 meV
Distance to barrier	> 0.028 Å^-1

Property	Value
KVP: Band gap (HSE06) [eV]	1.49
KVP: Direct band gap (HSE06) [eV]	1.49
Valence band maximum wrt. vacuum level (HSE06)	-4.80 eV
Conduction band minimum wrt. vacuum level (HSE06)	-3.30 eV

Property	Value
Band gap (G₀W₀) [eV]	1.80
Direct band gap (G₀W₀) [eV]	1.80
Valence band maximum wrt. vacuum level (G₀W₀)	-5.09 eV
Conduction band minimum wrt. vacuum level (G₀W₀)	-3.28 eV

Z^W_ij	u_x	u_y	u_z
P_x	-1.98	0.00	-0.00
P_y	-0.00	-1.98	0.00
P_z	-0.00	-0.00	-0.16

Z^Te_ij	u_x	u_y	u_z
P_x	1.43	-0.00	-0.00
P_y	0.00	1.43	0.00
P_z	0.00	0.00	0.10

Z^Se_ij	u_x	u_y	u_z
P_x	0.55	0.00	0.00
P_y	0.00	0.55	-0.00
P_z	0.00	0.00	0.06

Element	Relations
xxz	xxz=xzx=yyz=yzy
yyy	yyy=-xxy=-yxx=-xyx
Others	0=xxx=xyy=xyz=xzy=xzz=yxy=yxz=yyx=yzx=yzz=zxy=zxz= zyx=zyz=zzx=zzy
zxx	zxx=zyy
zzz

Properties
Static interband polarizability at (x) [Å]	7.785
Static interband polarizability at (y) [Å]	7.785
Static interband polarizability at (z) [Å]	0.440
Plasma frequency (x) [Å^0.5]	0.000
Plasma frequency (y) [Å^0.5]	0.000

Static polarizability	[Å]
Phonons only (x)	0.45
Phonons only (y)	0.45
Phonons only (z)	0.00
Total (phonons + electrons) (x)	8.23
Total (phonons + electrons) (y)	8.23
Total (phonons + electrons) (z)	0.44

Mode	Frequency (1/cm)	Degeneracy
Mode 1	0.	3
Mode 2	138.2	2
Mode 3	203.5	1
Mode 4	220.4	2
Mode 5	279.3	1

Property	Value
The exciton binding energy from the Bethe–Salpeter equation (BSE) [eV].	0.45

#	Chemical symbol	Charges [\|e\|]
0	W	0.85
1	Se	-0.55
2	Te	-0.30

c_ij (e/Å^dim-1)	xx	yy	xy
x	0.00	0.00	-0.20
y	-0.20	0.20	0.00
z	-0.00	-0.00	-0.00

c^clamped_ij (e/Å^dim-1)	xx	yy	xy
x	0.00	0.00	-0.11
y	-0.11	0.11	0.00
z	-0.00	-0.00	0.00

Element	Relations
xxz	xxz=xzx=yyz=yzy
yyy	yyy=-xyx=-yxx=-xxy
Others	0=xxx=xyy=xyz=xzy=xzz=yxy=yxz=yyx=yzx=yzz=zxy=zxz= zyx=zyz=zzx=zzy
zxx	zxx=zyy
zzz

Miscellaneous details
Unique ID	1SeTeW-1
Number of atoms	3
Number of species	3
Formula	SeTeW
Reduced formula	SeTeW
Stoichiometry	ABC
Unit cell area [Å²]	10.206
Original file-system folder	/home/niflheim2/cmr/C2DB-ASR/tree/ABC/SeTeW/SeTeW-6e2a4c6f4f57
Old uid	SeTeW-6e2a4c6f4f57
Inversion symmetry	No
Layer group	p3m1
Layer group number	69
Structure origin	janus10-19
Band gap [eV]	1.037
gap_dir	1.037
gap_dir_nosoc	1.357
Vacuum level [eV]	4.849
Fermi level [eV]	0.682
minhessianeig	-0.000
Dynamically stable	Yes
Band gap (HSE06) [eV]	1.493
gap_dir_hse	1.493
vbm_hse	0.053
cbm_hse	1.546

Miscellaneous details
Band gap (G₀W₀) [eV]	1.800
gap_dir_gw	1.800
vbm_gw	-0.236
cbm_gw	1.564
E_B	0.455
Static interband polarizability at (x) [Å]	7.785
Static interband polarizability at (y) [Å]	7.785
Static interband polarizability at (z) [Å]	0.440
Static polarizability (phonons) (x) [Å]	0.448
Static polarizability (phonons + electrons) (x) [Å]	8.233
Static polarizability (phonons) (y) [Å]	0.446
Static polarizability (phonons + electrons) (y) [Å]	8.231
Static polarizability (phonons) (z) [Å]	0.002
Static polarizability (phonons + electrons) (z) [Å]	0.441
Plasma frequency (x) [Å^0.5]	0.000
Plasma frequency (y) [Å^0.5]	0.000
Energy [eV]	-19.143
Magnetic state	NM
Spin axis	z
Magnetic anisotropy energy, xz [meV/unit cell]	0.000
Magnetic anisotropy energy, yz [meV/unit cell]	0.000
Energy above convex hull [eV/atom]	0.042
Heat of formation [eV/atom]	-0.324

Atoms: SeTeW

Convex hull

Stiffness tensor

Phonons

Deformation potentials

Band structure and DOS

Effective masses

Electronic band structure (HSE06@PBE)

Electronic band structure (G₀W₀@PBE)

Born charges

Second harmonic generation

Optical polarizability

Infrared polarizability

Raman spectrum

Optical absorption (BSE and RPA)

Bader charges

Piezoelectric tensor

Shift current

Miscellaneous