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Structure info
Layer group p4/nmm
Layer group number 64
Structure origin original03-18
ICSD id of parent bulk structure ICSD 648582
Stability
Energy above convex hull [eV/atom] 0.075
Heat of formation [eV/atom] -0.346
Dynamically stable Yes
Basic properties
Magnetic state NM
Band gap [eV] 0.445
Band gap (HSE06) [eV] 0.878
Band gap (G₀W₀) [eV] 1.246
  XYZ CIF JSON
Axis x [Å] y [Å] z [Å] Periodic
1 4.639 -0.000 0.000 Yes
2 -0.000 4.640 0.000 Yes
3 -0.000 0.000 17.110 No
Lengths [Å] 4.639 4.640 17.110
Angles [°] 90.000 90.000 90.000

Pb2Te2 (2PbTe-1)
Heat of formation [eV/atom] -0.35
Energy above convex hull [eV/atom] 0.07
Monolayers from C2DB
Pb2Te2, (2PbTe-1) -0.35 eV/atom
Pb6Te6, (6PbTe-1) -0.34 eV/atom
Pb2Te2, (2PbTe-2) -0.25 eV/atom
PbTe, (1PbTe-1) -0.22 eV/atom
Pb2Te2, (2PbTe-3) -0.16 eV/atom
Pb2Te4, (2PbTe2-1) -0.10 eV/atom
Pb2Te6, (2PbTe3-1) -0.08 eV/atom
Pb2Te6, (2PbTe3-2) -0.08 eV/atom
Pb2Te2, (2PbTe-4) 0.01 eV/atom
Pb2Te2, (2PbTe-5) 0.06 eV/atom
PbTe2, (1PbTe2-1) 0.10 eV/atom
PbTe2, (1PbTe2-2) 0.13 eV/atom
PbTe2, (1PbTe2-3) 0.14 eV/atom
Te2, (2Te-1) 0.16 eV/atom
Te2, (2Te-2) 0.29 eV/atom
Bulk crystals from OQMD123
PbTe -0.42 eV/atom
Pb 0.00 eV/atom
Te3 0.00 eV/atom

Cij (N/m) xx yy xy
xx 40.84 22.12 0.01
yy 21.83 41.13 0.01
xy -0.00 -0.00 63.84
Stiffness tensor eigenvalues
Eigenvalue 0 19.01 N/m
Eigenvalue 1 62.96 N/m
Eigenvalue 2 63.84 N/m

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

DVB (eV) xx yy xy
Γ 2.39 2.16 0.00
X 0.06 -6.18 0.00
S 0.59 0.55 0.00
Y -6.22 -0.01 0.00
kVBM -6.13 -0.94 0.00
xx yy xy
Band Gap 7.94 -2.38 0.00
DCB (eV) xx yy xy
Γ -2.99 -2.93 0.00
X 1.20 -4.16 0.00
S 0.19 -0.09 0.00
Y -4.04 1.12 0.00
kCBM 1.82 -3.32 0.00

DOS BZ

VBM
Property (VBM) Value
Min eff. mass 0.04 m0
Max eff. mass 0.17 m0
DOS eff. mass 0.08 m0
Crystal coordinates [-0.000, 0.394]
Warping parameter -0.000
Barrier height > 175.7 meV
Distance to barrier > 0.0184 Å-1
CBM
Property (CBM) Value
Min eff. mass 0.04 m0
Max eff. mass 0.15 m0
DOS eff. mass 0.08 m0
Crystal coordinates [-0.396, 0.000]
Warping parameter 0.001
Barrier height > 225.9 meV
Distance to barrier > 0.018 Å-1

AB/2PbTe/1/hse-bs.png
Property Value
KVP: Band gap (HSE06) [eV] 0.88
KVP: Direct band gap (HSE06) [eV] 0.88
Valence band maximum wrt. vacuum level (HSE06) -4.72 eV
Conduction band minimum wrt. vacuum level (HSE06) -3.84 eV

AB/2PbTe/1/gw-bs.png
Property Value
Band gap (G₀W₀) [eV] 1.25
Direct band gap (G₀W₀) [eV] 1.25
Valence band maximum wrt. vacuum level (G₀W₀) -5.10 eV
Conduction band minimum wrt. vacuum level (G₀W₀) -3.86 eV

ZPbij ux uy uz
Px 5.60 -0.00 -0.01
Py -0.00 5.60 -0.00
Pz -0.00 -0.00 0.29
ZTeij ux uy uz
Px -5.60 -0.00 0.00
Py -0.00 -5.60 0.00
Pz 0.00 0.00 -0.29
ZPbij ux uy uz
Px 5.59 0.00 0.01
Py 0.00 5.60 -0.00
Pz 0.00 -0.00 0.29
ZTeij ux uy uz
Px -5.60 0.00 -0.00
Py 0.00 -5.60 0.00
Pz -0.00 0.00 -0.29

AB/2PbTe/1/shg1.png AB/2PbTe/1/shg3.png AB/2PbTe/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/2PbTe/1/shg2.png AB/2PbTe/1/shg4.png AB/2PbTe/1/shg6.png

AB/2PbTe/1/rpa-pol-x.png AB/2PbTe/1/rpa-pol-z.png
AB/2PbTe/1/rpa-pol-y.png
Properties
Static interband polarizability at (x) [Å] 12.150
Static interband polarizability at (y) [Å] 12.139
Static interband polarizability at (z) [Å] 0.455
Plasma frequency (x) [Å0.5] 0.000
Plasma frequency (y) [Å0.5] 0.000

AB/2PbTe/1/ir-pol-x.png AB/2PbTe/1/ir-pol-z.png
AB/2PbTe/1/ir-pol-y.png
Static polarizability [Å]
Phonons only (x) 126.13
Phonons only (y) 127.11
Phonons only (z) 0.02
Total (phonons + electrons) (x) 138.28
Total (phonons + electrons) (y) 139.25
Total (phonons + electrons) (z) 0.48

AB/2PbTe/1/absx.png
Property Value
The exciton binding energy from the Bethe–Salpeter equation (BSE) [eV]. 0.44
AB/2PbTe/1/absz.png

# Chemical symbol Charges [|e|]
0 Pb 0.66
1 Pb 0.66
2 Te -0.66
3 Te -0.66

cij (e/Ådim-1) xx yy xy
x -0.01 -0.03 0.00
y 0.00 0.00 -0.00
z -0.00 -0.00 0.00
cclampedij (e/Ådim-1) xx yy xy
x 0.00 -0.00 0.00
y 0.00 -0.00 -0.00
z -0.00 -0.00 0.00

Miscellaneous details
Unique ID 2PbTe-1
Number of atoms 4
Number of species 2
Formula Pb2Te2
Reduced formula PbTe
Stoichiometry AB
Unit cell area [Å2] 21.527
Original file-system folder /home/niflheim2/cmr/C2DB-ASR/tree/AB/PbTe/Pb2Te2-fdc4a7cc1d0d
Old uid Pb2Te2-fdc4a7cc1d0d
Inversion symmetry Yes
Layer group p4/nmm
Layer group number 64
Structure origin original03-18
Band gap [eV] 0.445
gap_dir 0.446
gap_dir_nosoc 1.281
Vacuum level [eV] 3.709
Fermi level [eV] -0.548
minhessianeig -0.000
Dynamically stable Yes
Band gap (HSE06) [eV] 0.878
gap_dir_hse 0.878
vbm_hse -1.013
cbm_hse -0.136
Miscellaneous details
Band gap (G₀W₀) [eV] 1.246
gap_dir_gw 1.246
vbm_gw -1.393
cbm_gw -0.147
E_B 0.442
Static interband polarizability at (x) [Å] 12.150
Static interband polarizability at (y) [Å] 12.139
Static interband polarizability at (z) [Å] 0.455
Static polarizability (phonons) (x) [Å] 126.133
Static polarizability (phonons + electrons) (x) [Å] 138.283
Static polarizability (phonons) (y) [Å] 127.114
Static polarizability (phonons + electrons) (y) [Å] 139.252
Static polarizability (phonons) (z) [Å] 0.024
Static polarizability (phonons + electrons) (z) [Å] 0.479
Plasma frequency (x) [Å0.5] 0.000
Plasma frequency (y) [Å0.5] 0.000
Energy [eV] -15.311
ICSD id of parent bulk structure ICSD 648582
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] 0.075
Heat of formation [eV/atom] -0.346
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