Atoms: SSeW

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

Stability
Energy above convex hull [eV/atom]	0.010
Heat of formation [eV/atom]	-0.724
Dynamically stable	Yes

Basic properties
Magnetic state	NM
Band gap [eV]	1.402
Band gap (HSE06) [eV]	1.911
Band gap (G₀W₀) [eV]	2.314

Repeat: 1234   Download: XYZ CIF JSON

Axis	x [Å]	y [Å]	z [Å]	Periodic
1	3.252	-0.000	0.000	Yes
2	-1.626	2.816	0.000	Yes
3	-0.000	0.000	18.232	No

Lengths [Å]	3.252	3.252	18.232
Angles [°]	90.000	90.000	120.000

Convex hull

SSeW (1SSeW-1)
Heat of formation [eV/atom]	-0.72
Energy above convex hull [eV/atom]	0.01

Monolayers from C2DB
WS2, (1WS2-1)	-0.87 eV/atom
SSeW, (1SSeW-1)	-0.72 eV/atom
W2S4, (2WS2-1)	-0.70 eV/atom
SeW2S3, (1SeW2S3-1)	-0.65 eV/atom
WSe2, (1WSe2-1)	-0.59 eV/atom
WS2, (1WS2-2)	-0.58 eV/atom
W2Se4, (2WSe2-1)	-0.50 eV/atom
S2W2, (2SW-1)	-0.49 eV/atom
SSeW, (1SSeW-2)	-0.45 eV/atom
W13Se24, (1W13Se24-1)	-0.41 eV/atom
W2S5, (1W2S5-1)	-0.36 eV/atom
WSe2, (1WSe2-2)	-0.34 eV/atom
W2S6, (2WS3-1)	-0.27 eV/atom
Se2W2, (2SeW-1)	-0.21 eV/atom
WS2, (1WS2-3)	-0.16 eV/atom
S2W2, (2SW-2)	-0.09 eV/atom
S2W2, (2SW-3)	-0.05 eV/atom
S2W2, (2SW-4)	-0.04 eV/atom
Se2W2, (2SeW-2)	0.00 eV/atom
S2W2, (2SW-5)	0.01 eV/atom
S2W2, (2SW-6)	0.10 eV/atom
Se2W2, (2SeW-3)	0.11 eV/atom
Se2W2, (2SeW-4)	0.11 eV/atom
WSe2, (1WSe2-3)	0.12 eV/atom
Se2W2, (2SeW-5)	0.21 eV/atom
Se2, (2Se-1)	0.21 eV/atom
Se2, (2Se-2)	0.29 eV/atom
W2S4, (2WS2-2)	0.31 eV/atom
S2, (2S-1)	0.45 eV/atom
W2Se4, (2WSe2-2)	0.52 eV/atom
S2, (2S-2)	0.62 eV/atom

Bulk crystals from OQMD123
S2W	-0.87 eV/atom
Se4W2	-0.59 eV/atom
S48	0.00 eV/atom
Se3	0.00 eV/atom
W	0.00 eV/atom

Stiffness tensor

Cij (N/m)	xx	yy	xy
xx	132.33	26.57	0.00
yy	26.53	132.25	0.00
xy	0.00	0.00	105.69

Stiffness tensor eigenvalues
Eigenvalue 0	105.69 N/m
Eigenvalue 1	105.74 N/m
Eigenvalue 2	158.83 N/m

Phonons

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

Deformation potentials

DVB (eV)	xx	yy	xy
Γ	3.49	3.50	0.00
M	-2.07	-2.37	0.22
K	-1.81	-1.80	0.00
kVBM	-1.81	-1.80	0.00

	xx	yy	xy
Band Gap	-6.33	-6.33	0.00

DCB (eV)	xx	yy	xy
Γ	-5.59	-5.61	0.00
M	-8.61	-7.63	-0.85
K	-8.14	-8.13	0.00
kCBM	-8.14	-8.13	0.00

Band structure and DOS

Effective masses

Property (VBM)	Value
Min eff. mass	0.37 m0
Max eff. mass	0.37 m0
DOS eff. mass	0.37 m0
Crystal coordinates	[0.333, 0.333]
Warping parameter	-0.000
Barrier height	> 218.5 meV
Distance to barrier	> 0.0296 Å-1

Property (CBM)	Value
Min eff. mass	0.42 m0
Max eff. mass	0.42 m0
DOS eff. mass	0.42 m0
Crystal coordinates	[0.333, 0.333]
Warping parameter	0.000
Barrier height	> 248.2 meV
Distance to barrier	> 0.0296 Å-1

Electronic band structure (HSE06@PBE)

Property	Value
KVP: Band gap (HSE06) [eV]	1.91
KVP: Direct band gap (HSE06) [eV]	1.91
Valence band maximum wrt. vacuum level (HSE06)	-5.35 eV
Conduction band minimum wrt. vacuum level (HSE06)	-3.44 eV

Electronic band structure (G₀W₀@PBE)

Property	Value
Band gap (G₀W₀) [eV]	2.31
Direct band gap (G₀W₀) [eV]	2.33
Valence band maximum wrt. vacuum level (G₀W₀)	-5.69 eV
Conduction band minimum wrt. vacuum level (G₀W₀)	-3.37 eV

Born charges

ZWij	ux	uy	uz
Px	-0.93	0.00	0.00
Py	0.00	-0.93	-0.00
Pz	0.00	-0.00	-0.09

ZSeij	ux	uy	uz
Px	0.73	-0.00	-0.00
Py	0.00	0.73	0.00
Pz	0.00	0.00	0.06

ZSij	ux	uy	uz
Px	0.20	0.00	0.00
Py	-0.00	0.20	-0.00
Pz	0.00	0.00	0.03

Second harmonic generation

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

Optical polarizability

Properties
Static interband polarizability at (x) [Å]	6.096
Static interband polarizability at (y) [Å]	6.096
Static interband polarizability at (z) [Å]	0.393
Plasma frequency (x) [Å0.5]	0.000
Plasma frequency (y) [Å0.5]	0.000

Infrared polarizability

Static polarizability	[Å]
Phonons only (x)	0.10
Phonons only (y)	0.10
Phonons only (z)	0.00
Total (phonons + electrons) (x)	6.20
Total (phonons + electrons) (y)	6.20
Total (phonons + electrons) (z)	0.39

Raman spectrum

Mode	Frequency (1/cm)	Degeneracy
Mode 1	0.	3
Mode 2	199.5	2
Mode 3	278.9	1
Mode 4	327.2	2
Mode 5	418.2	1

Optical absorption (BSE and RPA)

Property	Value
The exciton binding energy from the Bethe–Salpeter equation (BSE) [eV].	0.51

Bader charges

#	Chemical symbol	Charges [|e|]
0	W	1.22
1	S	-0.70
2	Se	-0.52

Piezoelectric tensor

cij (e/Ådim-1)	xx	yy	xy
x	0.00	0.00	-0.16
y	-0.16	0.16	-0.00
z	-0.00	-0.00	-0.00

cclampedij (e/Ådim-1)	xx	yy	xy
x	0.00	0.00	-0.12
y	-0.12	0.12	0.00
z	-0.00	-0.00	0.00

Shift current

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

Miscellaneous details
Unique ID	1SSeW-1
Number of atoms	3
Number of species	3
Formula	SSeW
Reduced formula	SSeW
Stoichiometry	ABC
Unit cell area [Å2]	9.159
Original file-system folder	/home/niflheim2/cmr/C2DB-ASR/tree/ABC/SSeW/SSeW-001e03f2c095
Old uid	SSeW-001e03f2c095
Inversion symmetry	No
Layer group	p3m1
Layer group number	69
Structure origin	janus10-19
Band gap [eV]	1.402
gap_dir	1.402
gap_dir_nosoc	1.696
Vacuum level [eV]	4.680
Fermi level [eV]	0.183
minhessianeig	-0.000
Dynamically stable	Yes
Band gap (HSE06) [eV]	1.911
gap_dir_hse	1.911
vbm_hse	-0.674
cbm_hse	1.237

Miscellaneous details
Band gap (G₀W₀) [eV]	2.314
gap_dir_gw	2.326
vbm_gw	-1.008
cbm_gw	1.306
E_B	0.507
Static interband polarizability at (x) [Å]	6.096
Static interband polarizability at (y) [Å]	6.096
Static interband polarizability at (z) [Å]	0.393
Static polarizability (phonons) (x) [Å]	0.101
Static polarizability (phonons + electrons) (x) [Å]	6.197
Static polarizability (phonons) (y) [Å]	0.102
Static polarizability (phonons + electrons) (y) [Å]	6.197
Static polarizability (phonons) (z) [Å]	0.000
Static polarizability (phonons + electrons) (z) [Å]	0.393
Plasma frequency (x) [Å0.5]	0.000
Plasma frequency (y) [Å0.5]	0.000
Energy [eV]	-21.217
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]	0.010
Heat of formation [eV/atom]	-0.724