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Structure info
Layer group pm2_1n
Layer group number 32
Structure origin original03-18
ICSD id of parent bulk structure ICSD 652743
Stability
Energy above convex hull [eV/atom] 0.063
Heat of formation [eV/atom] -0.215
Dynamically stable Yes
Basic properties
Magnetic state NM
Band gap [eV] 0.603
Band gap (HSE06) [eV] 0.897
Band gap (G₀W₀) [eV] 1.009
  XYZ CIF JSON
Axis x [Å] y [Å] z [Å] Periodic
1 4.581 0.000 0.000 Yes
2 0.000 4.546 0.000 Yes
3 0.000 0.000 17.110 No
Lengths [Å] 4.581 4.546 17.110
Angles [°] 90.000 90.000 90.000

Sn2Te2 (2SnTe-1)
Heat of formation [eV/atom] -0.22
Energy above convex hull [eV/atom] 0.06
Monolayers from C2DB
Sn2Te2, (2SnTe-1) -0.22 eV/atom
Sn6Te6, (6SnTe-1) -0.21 eV/atom
Te16Sn17, (1Te16Sn17-1) -0.18 eV/atom
Sn2Te2, (2SnTe-2) -0.17 eV/atom
SnTe, (1SnTe-1) -0.16 eV/atom
Te16Sn18, (2Te8Sn9-1) -0.14 eV/atom
Sn2Te2, (2SnTe-3) -0.10 eV/atom
SnTe2, (1SnTe2-1) -0.07 eV/atom
SnTe2, (1SnTe2-2) -0.05 eV/atom
Sn2Te6, (2SnTe3-1) -0.04 eV/atom
Sn2Te6, (2SnTe3-2) -0.02 eV/atom
Sn2Te2, (2SnTe-4) 0.01 eV/atom
Sn2Te4, (2SnTe2-1) 0.01 eV/atom
SnTe2, (1SnTe2-3) 0.12 eV/atom
Sn2Te2, (2SnTe-5) 0.16 eV/atom
Te2, (2Te-1) 0.16 eV/atom
Sn4, (4Sn-1) 0.26 eV/atom
Te2, (2Te-2) 0.29 eV/atom
Sn2, (2Sn-1) 0.44 eV/atom
Bulk crystals from OQMD123
SnTe -0.28 eV/atom
Sn2 0.00 eV/atom
Te3 0.00 eV/atom

Cij (N/m) xx yy xy
xx 24.95 17.42 -0.04
yy 16.45 41.09 -1.08
xy -0.00 -0.00 46.55
Stiffness tensor eigenvalues
Eigenvalue 0 14.27 N/m
Eigenvalue 1 46.55 N/m
Eigenvalue 2 51.77 N/m

AB/2SnTe/1/phonon_bs.png
Property Value
Minimum eigenvalue of Hessian [eV/Ų] -0.00

DVB (eV) xx yy xy
Γ 2.63 1.98 0.04
X -2.32 -8.87 0.27
S 3.22 1.10 0.12
Y -6.93 -0.74 -0.11
kVBM -3.97 -8.90 -0.16
xx yy xy
Band Gap 1.79 11.46 0.27
DCB (eV) xx yy xy
Γ -2.91 -2.12 0.04
X 3.25 -5.49 0.03
S -4.75 -1.08 -0.49
Y -2.45 2.20 0.15
kCBM -2.18 2.56 0.11

DOS BZ

VBM
Property (VBM) Value
Min eff. mass 0.04 m0
Max eff. mass 0.09 m0
DOS eff. mass 0.06 m0
Crystal coordinates [-0.401, -0.009]
Warping parameter -0.000
Barrier height > 155.7 meV
Distance to barrier > 0.0139 Å-1
CBM
Property (CBM) Value
Min eff. mass 0.05 m0
Max eff. mass 0.11 m0
DOS eff. mass 0.07 m0
Crystal coordinates [0.000, -0.420]
Warping parameter 0.000
Barrier height > 130.2 meV
Distance to barrier > 0.0144 Å-1

AB/2SnTe/1/hse-bs.png
Property Value
KVP: Band gap (HSE06) [eV] 0.90
KVP: Direct band gap (HSE06) [eV] 0.94
Valence band maximum wrt. vacuum level (HSE06) -4.23 eV
Conduction band minimum wrt. vacuum level (HSE06) -3.33 eV

AB/2SnTe/1/gw-bs.png
Property Value
Band gap (G₀W₀) [eV] 1.01
Direct band gap (G₀W₀) [eV] 1.03
Valence band maximum wrt. vacuum level (G₀W₀) -4.55 eV
Conduction band minimum wrt. vacuum level (G₀W₀) -3.54 eV

ZTeij ux uy uz
Px -6.04 -0.00 -0.11
Py -0.00 -6.46 -0.00
Pz -0.01 0.00 -0.24
ZSnij ux uy uz
Px 6.04 -0.00 0.48
Py -0.00 6.46 0.00
Pz 0.02 0.00 0.24
ZTeij ux uy uz
Px -6.04 0.00 0.11
Py 0.00 -6.46 -0.00
Pz 0.01 -0.00 -0.24
ZSnij ux uy uz
Px 6.04 0.00 -0.48
Py 0.00 6.46 0.00
Pz -0.02 0.00 0.24

AB/2SnTe/1/shg1.png AB/2SnTe/1/shg3.png AB/2SnTe/1/shg5.png
Element Relations
xxx
xyy
xzz
yxy yxy=yyx
Others 0=yyy=xxz=xxy=xyz=xzx=xzy=yxx=yxz=xyx=yyz=yzx=yzy= yzz=zxx=zxy=zyx=zyy=zyz=zzy=zzz
zxz zxz=zzx
AB/2SnTe/1/shg2.png AB/2SnTe/1/shg4.png AB/2SnTe/1/shg6.png

AB/2SnTe/1/rpa-pol-x.png AB/2SnTe/1/rpa-pol-z.png
AB/2SnTe/1/rpa-pol-y.png
Properties
Static interband polarizability at (x) [Å] 18.482
Static interband polarizability at (y) [Å] 19.294
Static interband polarizability at (z) [Å] 0.447
Plasma frequency (x) [Å0.5] 0.000
Plasma frequency (y) [Å0.5] 0.000

AB/2SnTe/1/ir-pol-x.png AB/2SnTe/1/ir-pol-z.png
AB/2SnTe/1/ir-pol-y.png
Static polarizability [Å]
Phonons only (x) 117.80
Phonons only (y) 311.31
Phonons only (z) 0.02
Total (phonons + electrons) (x) 136.29
Total (phonons + electrons) (y) 330.61
Total (phonons + electrons) (z) 0.46

AB/2SnTe/1/absx.png
Property Value
The exciton binding energy from the Bethe–Salpeter equation (BSE) [eV]. 0.35
AB/2SnTe/1/absz.png

# Chemical symbol Charges [|e|]
0 Te -0.62
1 Te -0.62
2 Sn 0.62
3 Sn 0.62

cij (e/Ådim-1) xx yy xy
x 3.06 0.67 -0.08
y -0.00 -0.00 3.24
z 0.00 -0.00 -0.00
cclampedij (e/Ådim-1) xx yy xy
x -0.01 -0.26 0.00
y 0.00 -0.00 -0.23
z -0.00 -0.00 -0.00

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

Miscellaneous details
Unique ID 2SnTe-1
Number of atoms 4
Number of species 2
Formula Sn2Te2
Reduced formula SnTe
Stoichiometry AB
Unit cell area [Å2] 20.827
Original file-system folder /home/niflheim2/cmr/C2DB-ASR/tree/AB/SnTe/Sn2Te2-03bcf7dcdaf2
Old uid Sn2Te2-03bcf7dcdaf2
Inversion symmetry No
Layer group pm2_1n
Layer group number 32
Structure origin original03-18
Band gap [eV] 0.603
gap_dir 0.628
gap_dir_nosoc 0.781
Vacuum level [eV] 3.590
Fermi level [eV] -0.197
minhessianeig -0.000
Dynamically stable Yes
Band gap (HSE06) [eV] 0.897
gap_dir_hse 0.940
vbm_hse -0.639
cbm_hse 0.259
Miscellaneous details
Band gap (G₀W₀) [eV] 1.009
gap_dir_gw 1.032
vbm_gw -0.964
cbm_gw 0.045
E_B 0.352
Static interband polarizability at (x) [Å] 18.482
Static interband polarizability at (y) [Å] 19.294
Static interband polarizability at (z) [Å] 0.447
Static polarizability (phonons) (x) [Å] 117.805
Static polarizability (phonons + electrons) (x) [Å] 136.286
Static polarizability (phonons) (y) [Å] 311.312
Static polarizability (phonons + electrons) (y) [Å] 330.605
Static polarizability (phonons) (z) [Å] 0.015
Static polarizability (phonons + electrons) (z) [Å] 0.463
Plasma frequency (x) [Å0.5] 0.000
Plasma frequency (y) [Å0.5] 0.000
Energy [eV] -15.384
ICSD id of parent bulk structure ICSD 652743
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] 0.063
Heat of formation [eV/atom] -0.215
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