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Structure info
Layer group p3m1
Layer group number 69
Structure origin original03-18
Stability
Energy above convex hull [eV/atom] 0.087
Heat of formation [eV/atom] -0.006
Dynamically stable Yes
Basic properties
Magnetic No
Band gap (PBE) [eV] 1.474
Band gap (HSE06) [eV] 1.994
Band gap (G₀W₀) [eV] 2.647
XYZ CIF JSON
Axis x [Å] y [Å] z [Å] Periodic
1 3.943 -0.000 0.000 Yes
2 -1.972 3.415 0.000 Yes
3 0.000 0.000 16.554 No
Lengths [Å] 3.943 3.943 16.554
Angles [°] 90.000 90.000 120.000

Symmetries
2D Bravais type Hexagonal (hp)
Layer group number 69
Layer group p3m1
Space group number (bulk in AA-stacking) 156
Space group (bulk in AA-stacking) P3m1
Point group 3m
Inversion symmetry No
Structure data
Formula TeGe
Stoichiometry AB
Number of atoms 2
Unit cell area [Å2] 13.467
Thickness [Å] 1.560

GeTe (1GeTe-1)
Heat of formation [eV/atom] -0.01
Energy above convex hull [eV/atom] 0.09
Monolayers from C2DB
Ge2Te2 (2GeTe-1) -0.04 eV/atom
GeTe, (1GeTe-1) -0.01 eV/atom
Ge2Te2 (2GeTe-2) -0.00 eV/atom
GeTe2 (1GeTe2-1) 0.07 eV/atom
GeTe2 (1GeTe2-2) 0.08 eV/atom
Ge2Te4 (2GeTe2-1) 0.14 eV/atom
Te2 (2Te-1) 0.16 eV/atom
GeTe2 (1GeTe2-3) 0.20 eV/atom
Ge2Te4 (2GeTe2-2) 0.27 eV/atom
Te2 (2Te-2) 0.29 eV/atom
Ge2Te2 (2GeTe-3) 0.38 eV/atom
Ge2 (2Ge-1) 0.48 eV/atom
Ge2 (2Ge-2) 0.49 eV/atom
Bulk crystals from OQMD123
GeTe -0.09 eV/atom
Ge2 0.00 eV/atom
Te3 0.00 eV/atom

AB/1GeTe/1/phonon_bs.png
Minimum eigenvalue of Hessian [eV/Ų] -0.00

DVB [eV] xx yy xy
Γ -5.44 -5.43 -0.00
M 1.38 0.28 0.81
K 1.31 1.31 0.00
kVBM -5.44 -5.43 -0.00
xx yy xy
Band gap [eV] 6.86 3.22 -3.25
DCB [eV] xx yy xy
Γ -7.75 -7.76 -0.00
M 0.07 -4.93 4.44
K 2.80 2.80 0.00
kCBM 1.42 -2.20 -3.25

Cij (N/m) xx yy xy
xx 29.84 5.25 -0.00
yy 5.23 29.81 -0.00
xy 0.00 0.00 23.74
Stiffness tensor eigenvalues
Eigenvalue 0 23.74 N/m
Eigenvalue 1 24.59 N/m
Eigenvalue 2 35.07 N/m

cij [e/Å] xx yy xy
x 0.00 0.00 -0.09
y -0.11 0.11 -0.00
z 0.02 0.02 -0.00
cijclamped [e/Å] xx yy xy
x -0.00 -0.00 -0.15
y -0.15 0.15 0.00
z 0.02 0.02 -0.00

Key values [eV]
Band gap (PBE) 1.474
Direct band gap (PBE) 1.671
Valence band maximum wrt. vacuum (PBE) -4.954
Conduction band minimum wrt. vacuum (PBE) -3.480
DOS BZ

Key values [eV]
Band gap (HSE06) 1.994
Direct band gap (HSE06) 2.293
Valence band maximum wrt. vacuum (HSE06) -5.273
Conduction band minimum wrt. vacuum (HSE06) -3.278

Key values [eV]
Band gap (G₀W₀) 2.647
Direct band gap (G₀W₀) 2.969
Valence band maximum wrt. vacuum (G₀W₀) -5.812
Conduction band minimum wrt. vacuum (G₀W₀) -3.165

VBM
Property (VBM) Value
Min eff. mass 0.20 m0
Max eff. mass 0.21 m0
DOS eff. mass 0.20 m0
Crystal coordinates [-0.000, -0.000]
Warping parameter -0.001
Barrier height > 171.7 meV
Distance to barrier > 0.0183 Å-1
CBM
Property (CBM) Value
Min eff. mass 0.20 m0
Max eff. mass 0.50 m0
DOS eff. mass 0.31 m0
Crystal coordinates [0.309, 0.000]
Warping parameter 0.000
Barrier height > 83.7 meV
Distance to barrier > 0.0184 Å-1

ZGeij ux uy uz
Px 1.62 -0.00 -0.00
Py -0.00 1.62 0.00
Pz -0.00 -0.00 0.13
ZTeij ux uy uz
Px -1.62 0.00 0.00
Py -0.00 -1.62 -0.00
Pz -0.00 -0.00 -0.13

Atom No. Chemical symbol Charges [|e|]
0 Ge 0.33
1 Te -0.33

AB/1GeTe/1/rpa-pol-x.png AB/1GeTe/1/rpa-pol-z.png
AB/1GeTe/1/rpa-pol-y.png
Properties
Interband polarizability (x) [Å] 3.837
Interband polarizability (y) [Å] 3.837
Interband polarizability (z) [Å] 0.318
Plasma frequency (x) [eV Å0.5] 0.000
Plasma frequency (y) [eV Å0.5] 0.000

AB/1GeTe/1/ir-pol-x.png AB/1GeTe/1/ir-pol-z.png
AB/1GeTe/1/ir-pol-y.png
Static polarizability [Å]
Phonons only (x) 0.60
Phonons only (y) 0.60
Phonons only (z) 0.00
Total (phonons + electrons) (x) 4.44
Total (phonons + electrons) (y) 4.44
Total (phonons + electrons) (z) 0.32

AB/1GeTe/1/shg1.png AB/1GeTe/1/shg3.png AB/1GeTe/1/shg5.png
AB/1GeTe/1/shg2.png AB/1GeTe/1/shg4.png
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

Shift-current 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
Shift-current Shift-current

AB/1GeTe/1/Raman.png
Mode Frequency (1/cm) Degeneracy
Mode 1 0. 3
Mode 2 173.4 2
Mode 3 231.7 1

Miscellaneous details
Unique ID 1GeTe-1
Number of atoms 2
Number of species 2
Formula TeGe
Reduced formula TeGe
Stoichiometry AB
Unit cell area [Å2] 13.467
Original file-system folder /home/niflheim2/cmr/C2DB-ASR/tree/AB/GeTe/GeTe-eadd37f03ca5
Old uid GeTe-eadd37f03ca5
Space group (bulk in AA-stacking) P3m1
Space group number (bulk in AA-stacking) 156
Point group 3m
Inversion symmetry No
Layer group number 69
Layer group p3m1
2D Bravais type Hexagonal (hp)
Thickness [Å] 1.560
Structure origin original03-18
Band gap (PBE) [eV] 1.474
Direct band gap (PBE) [eV] 1.671
gap_dir_nosoc 1.985
Vacuum level [eV] 2.628
Fermi level wrt. vacuum (PBE) [eV] -4.217
Valence band maximum wrt. vacuum (PBE) [eV] -4.954
Conduction band minimum wrt. vacuum (PBE) [eV] -3.480
minhessianeig -0.000
Dynamically stable Yes
Band gap (HSE06) [eV] 1.994
Miscellaneous details
Direct band gap (HSE06) [eV] 2.293
Fermi level wrt. vacuum (HSE) [eV] -4.352
Valence band maximum wrt. vacuum (HSE06) [eV] -5.273
Conduction band minimum wrt. vacuum (HSE06) [eV] -3.278
Band gap (G₀W₀) [eV] 2.647
Direct band gap (G₀W₀) [eV] 2.969
Fermi level wrt. vacuum (G₀W₀) [eV] -4.526
Valence band maximum wrt. vacuum (G₀W₀) [eV] -5.812
Conduction band minimum wrt. vacuum (G₀W₀) [eV] -3.165
Interband polarizability (x) [Å] 3.837
Interband polarizability (y) [Å] 3.837
Interband polarizability (z) [Å] 0.318
Static polarizability (phonons) (x) [Å] 0.599
Static polarizability (phonons + electrons) (x) [Å] 4.436
Static polarizability (phonons) (y) [Å] 0.599
Static polarizability (phonons + electrons) (y) [Å] 4.436
Static polarizability (phonons) (z) [Å] 0.002
Static polarizability (phonons + electrons) (z) [Å] 0.320
Plasma frequency (x) [eV Å0.5] 0.000
Plasma frequency (y) [eV Å0.5] 0.000
Energy [eV] -7.733
Magnetic No
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] 0.087
Heat of formation [eV/atom] -0.006