Atoms: WTe₂

Structure info
Layer group	p-6m2
Layer group number	78
Structure origin	original03-18
ICSD id of parent bulk structure	ICSD 653170
Mono/few-layer report(s)	10.1038/nmat4080

Stability
Energy above convex hull [eV/atom]	0.026
Heat of formation [eV/atom]	-0.109
Dynamically stable	Yes

Basic properties
Magnetic state	NM
Band gap [eV]	0.727
Band gap (HSE06) [eV]	1.141
Band gap (G₀W₀) [eV]	1.377

Repeat: 1234   Download: XYZ CIF JSON

Axis	x [Å]	y [Å]	z [Å]	Periodic
1	3.550	0.000	0.000	Yes
2	-1.775	3.074	0.000	Yes
3	0.000	-0.000	18.624	No

Lengths [Å]	3.550	3.550	18.624
Angles [°]	90.000	90.000	120.000

Convex hull

WTe2 (1WTe2-1)
Heat of formation [eV/atom]	-0.11
Energy above convex hull [eV/atom]	0.03

Monolayers from C2DB
W2Te4, (2WTe2-1)	-0.14 eV/atom
WTe2, (1WTe2-1)	-0.11 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
Te2, (2Te-1)	0.16 eV/atom
Te2W2, (2TeW-1)	0.22 eV/atom
Te2W2, (2TeW-2)	0.25 eV/atom
Te2, (2Te-2)	0.29 eV/atom
Te2W2, (2TeW-3)	0.30 eV/atom
Te2W2, (2TeW-4)	0.31 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
Te8W4	-0.13 eV/atom
Te3	0.00 eV/atom
W	0.00 eV/atom

Stiffness tensor

Cij (N/m)	xx	yy	xy
xx	89.37	15.15	0.00
yy	15.04	89.33	0.00
xy	0.00	0.00	74.28

Stiffness tensor eigenvalues
Eigenvalue 0	74.26 N/m
Eigenvalue 1	74.28 N/m
Eigenvalue 2	104.44 N/m

Phonons

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

Deformation potentials

DVB (eV)	xx	yy	xy
Γ	1.81	1.81	0.00
M	-2.18	-8.54	5.52
K	-1.73	-1.73	0.00
kVBM	-1.73	-1.73	0.00

	xx	yy	xy
Band Gap	-5.02	-5.02	-0.00

DCB (eV)	xx	yy	xy
Γ	-6.40	-6.41	0.00
M	-7.20	-6.65	-0.48
K	-6.75	-6.75	0.00
kCBM	-6.75	-6.75	0.00

Band structure and DOS

Effective masses

Property (VBM)	Value
Min eff. mass	0.29 m0
Max eff. mass	0.29 m0
DOS eff. mass	0.29 m0
Crystal coordinates	[0.333, 0.333]
Warping parameter	-0.000
Barrier height	> 212.3 meV
Distance to barrier	> 0.0271 Å-1

Property (CBM)	Value
Min eff. mass	0.45 m0
Max eff. mass	0.45 m0
DOS eff. mass	0.45 m0
Crystal coordinates	[0.333, 0.333]
Warping parameter	0.000
Barrier height	> 218.0 meV
Distance to barrier	> 0.0271 Å-1

Electronic band structure (HSE06@PBE)

Property	Value
KVP: Band gap (HSE06) [eV]	1.14
KVP: Direct band gap (HSE06) [eV]	1.14
Valence band maximum wrt. vacuum level (HSE06)	-4.50 eV
Conduction band minimum wrt. vacuum level (HSE06)	-3.36 eV

Electronic band structure (G₀W₀@PBE)

Property	Value
Band gap (G₀W₀) [eV]	1.38
Direct band gap (G₀W₀) [eV]	1.38
Valence band maximum wrt. vacuum level (G₀W₀)	-4.77 eV
Conduction band minimum wrt. vacuum level (G₀W₀)	-3.39 eV

Born charges

ZWij	ux	uy	uz
Px	-2.62	0.00	0.00
Py	-0.00	-2.62	-0.00
Pz	-0.00	0.00	-0.21

ZTeij	ux	uy	uz
Px	1.31	0.00	-0.00
Py	0.00	1.31	0.00
Pz	0.00	-0.00	0.11

ZTeij	ux	uy	uz
Px	1.31	0.00	0.00
Py	0.00	1.31	-0.00
Pz	-0.00	0.00	0.11

Second harmonic generation

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

Optical polarizability

Properties
Static interband polarizability at (x) [Å]	8.859
Static interband polarizability at (y) [Å]	8.859
Static interband polarizability at (z) [Å]	0.467
Plasma frequency (x) [Å0.5]	0.000
Plasma frequency (y) [Å0.5]	0.000

Infrared polarizability

Static polarizability	[Å]
Phonons only (x)	0.62
Phonons only (y)	0.62
Phonons only (z)	0.00
Total (phonons + electrons) (x)	9.48
Total (phonons + electrons) (y)	9.48
Total (phonons + electrons) (z)	0.47

Raman spectrum

Mode	Frequency (1/cm)	Degeneracy
Mode 1	0.	3
Mode 2	121.	2
Mode 3	180.4	1
Mode 4	194.9	2
Mode 5	245.3	1

Optical absorption (BSE and RPA)

Property	Value
The exciton binding energy from the Bethe–Salpeter equation (BSE) [eV].	0.42

Bader charges

#	Chemical symbol	Charges [|e|]
0	W	0.63
1	Te	-0.31
2	Te	-0.31

Piezoelectric tensor

cij (e/Ådim-1)	xx	yy	xy
x	-0.00	-0.00	-0.21
y	-0.22	0.22	-0.00
z	0.00	0.00	0.00

cclampedij (e/Ådim-1)	xx	yy	xy
x	0.00	0.00	-0.10
y	-0.10	0.10	-0.00
z	0.00	-0.00	-0.00

Shift current

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

Miscellaneous

Miscellaneous details
Unique ID	1WTe2-1
Number of atoms	3
Number of species	2
Formula	WTe2
Reduced formula	WTe2
Stoichiometry	AB2
Unit cell area [Å2]	10.915
Original file-system folder	/home/niflheim2/cmr/C2DB-ASR/tree/AB2/WTe2/WTe2-3c87365bc48c
Old uid	WTe2-3c87365bc48c
Inversion symmetry	No
Layer group	p-6m2
Layer group number	78
Structure origin	original03-18
Band gap [eV]	0.727
gap_dir	0.727
gap_dir_nosoc	1.076
Vacuum level [eV]	4.833
Fermi level [eV]	0.778
minhessianeig	-0.000
Dynamically stable	Yes
Band gap (HSE06) [eV]	1.141
gap_dir_hse	1.141
vbm_hse	0.332
cbm_hse	1.473
Band gap (G₀W₀) [eV]	1.377

Miscellaneous details
gap_dir_gw	1.377
vbm_gw	0.063
cbm_gw	1.440
E_B	0.420
Static interband polarizability at (x) [Å]	8.859
Static interband polarizability at (y) [Å]	8.859
Static interband polarizability at (z) [Å]	0.467
Static polarizability (phonons) (x) [Å]	0.619
Static polarizability (phonons + electrons) (x) [Å]	9.478
Static polarizability (phonons) (y) [Å]	0.616
Static polarizability (phonons + electrons) (y) [Å]	9.476
Static polarizability (phonons) (z) [Å]	0.003
Static polarizability (phonons + electrons) (z) [Å]	0.470
Plasma frequency (x) [Å0.5]	0.000
Plasma frequency (y) [Å0.5]	0.000
Energy [eV]	-18.223
ICSD id of parent bulk structure	ICSD 653170
Mono/few-layer report(s)	10.1038/nmat4080
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]	0.026
Heat of formation [eV/atom]	-0.109