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Structure info
Layer group c2/m11
Layer group number 18
Structure origin Wang23
Stability
Energy above convex hull [eV/atom] 0.037
Heat of formation [eV/atom] -0.655
Dynamically stable Yes
Basic properties
Magnetic No
Band gap (PBE) [eV] 1.255
Band gap (HSE06) [eV] 2.020
XYZ CIF JSON
Axis x [Å] y [Å] z [Å] Periodic
1 12.447 0.109 0.000 Yes
2 -1.748 8.984 0.000 Yes
3 -0.000 0.000 19.770 No
Lengths [Å] 12.447 9.152 19.770
Angles [°] 90.000 90.000 100.507

Symmetries
2D Bravais type Centered rectangular (oc)
Layer group number 18
Layer group c2/m11
Space group number (bulk in AA-stacking) 12
Space group (bulk in AA-stacking) C2/m
Point group 2/m
Inversion symmetry Yes
Structure data
Formula Pb6I12
Stoichiometry AB2
Number of atoms 18
Unit cell area [Å2] 112.007
Thickness [Å] 4.740

Pb6I12 (6PbI2-1)
Heat of formation [eV/atom] -0.66
Energy above convex hull [eV/atom] 0.04
Monolayers from C2DB
PbI2 (1PbI2-1) -0.69 eV/atom
Pb6I12, (6PbI2-1) -0.66 eV/atom
Pb2I4 (2PbI2-1) -0.64 eV/atom
Pb2I4 (2PbI2-2) -0.62 eV/atom
PbI2 (1PbI2-2) -0.61 eV/atom
Pb2I4 (2PbI2-3) -0.60 eV/atom
PbI2 (1PbI2-3) -0.55 eV/atom
I2Pb2 (2IPb-1) -0.20 eV/atom
I2Pb2 (2IPb-2) -0.19 eV/atom
Bulk crystals from OQMD123
I8Pb4 -0.69 eV/atom
I4 0.00 eV/atom
Pb 0.00 eV/atom

AB2/6PbI2/1/phonon_bs.png
Minimum eigenvalue of Hessian [eV/Ų] -0.00

Cij (N/m) xx yy xy
xx 16.98 3.90 3.01
yy 3.38 12.59 -1.07
xy 2.90 -0.42 5.33
Stiffness tensor eigenvalues
Eigenvalue 0 4.31 N/m
Eigenvalue 1 11.22 N/m
Eigenvalue 2 19.38 N/m

Key values [eV]
Band gap (PBE) 1.255
Direct band gap (PBE) 1.464
Valence band maximum wrt. vacuum (PBE) -6.102
Conduction band minimum wrt. vacuum (PBE) -4.848
DOS BZ

Key values [eV]
Band gap (HSE06) 2.020
Direct band gap (HSE06) 2.257
Valence band maximum wrt. vacuum (HSE06) -6.597
Conduction band minimum wrt. vacuum (HSE06) -4.578

ZPbij ux uy uz
Px 4.35 0.20 -0.39
Py 0.19 3.39 -0.08
Pz -0.11 -0.02 0.54
ZPbij ux uy uz
Px 4.18 0.05 0.70
Py 0.05 3.92 0.14
Pz 0.15 0.03 0.60
ZPbij ux uy uz
Px 4.18 0.05 0.70
Py 0.05 3.92 0.14
Pz 0.15 0.03 0.60
ZIij ux uy uz
Px -2.08 -0.03 -0.19
Py -0.03 -1.92 -0.04
Pz -0.01 -0.00 -0.25
ZIij ux uy uz
Px -2.09 -0.08 0.57
Py -0.08 -1.71 0.11
Pz 0.08 0.02 -0.27
ZIij ux uy uz
Px -2.09 -0.08 0.57
Py -0.08 -1.70 0.11
Pz 0.08 0.02 -0.27
ZIij ux uy uz
Px -2.26 -0.10 -0.35
Py -0.11 -1.74 -0.07
Pz -0.04 -0.01 -0.32
ZIij ux uy uz
Px -2.27 -0.11 -0.35
Py -0.11 -1.74 -0.07
Pz -0.04 -0.01 -0.32
ZIij ux uy uz
Px -2.08 -0.04 -0.19
Py -0.04 -1.91 -0.04
Pz -0.01 -0.00 -0.25
ZPbij ux uy uz
Px 4.35 0.20 -0.39
Py 0.19 3.40 -0.08
Pz -0.11 -0.02 0.54
ZPbij ux uy uz
Px 4.34 0.19 -0.39
Py 0.19 3.40 -0.08
Pz -0.11 -0.02 0.54
ZPbij ux uy uz
Px 4.35 0.19 -0.39
Py 0.19 3.40 -0.08
Pz -0.11 -0.02 0.54
ZIij ux uy uz
Px -2.08 -0.03 -0.18
Py -0.03 -1.92 -0.04
Pz -0.01 -0.00 -0.25
ZIij ux uy uz
Px -2.27 -0.11 -0.35
Py -0.11 -1.74 -0.07
Pz -0.04 -0.01 -0.32
ZIij ux uy uz
Px -2.08 -0.04 -0.18
Py -0.04 -1.91 -0.04
Pz -0.01 -0.00 -0.25
ZIij ux uy uz
Px -2.09 -0.08 0.57
Py -0.08 -1.71 0.11
Pz 0.08 0.02 -0.27
ZIij ux uy uz
Px -2.26 -0.10 -0.35
Py -0.11 -1.74 -0.07
Pz -0.04 -0.01 -0.32
ZIij ux uy uz
Px -2.09 -0.08 0.57
Py -0.08 -1.70 0.12
Pz 0.08 0.02 -0.27

Miscellaneous details
Unique ID 6PbI2-1
Number of atoms 18
Number of species 2
Formula Pb6I12
Reduced formula PbI2
Stoichiometry AB2
Unit cell area [Å2] 112.007
Original file-system folder /home/niflheim2/cmr/C2DB-ASR/tree_Wang23/AB2/PbI2/Pb6I12-6d773a3545ee
Old uid Pb6I12-6ab8edc0f1d3
Space group (bulk in AA-stacking) C2/m
Space group number (bulk in AA-stacking) 12
Point group 2/m
Inversion symmetry Yes
Layer group number 18
Layer group c2/m11
2D Bravais type Centered rectangular (oc)
Thickness [Å] 4.740
Structure origin Wang23
Band gap (PBE) [eV] 1.255
Direct band gap (PBE) [eV] 1.464
Miscellaneous details
gap_dir_nosoc 2.361
Vacuum level [eV] 2.999
Fermi level wrt. vacuum (PBE) [eV] -5.475
Valence band maximum wrt. vacuum (PBE) [eV] -6.102
Conduction band minimum wrt. vacuum (PBE) [eV] -4.848
minhessianeig -0.000
Dynamically stable Yes
Band gap (HSE06) [eV] 2.020
Direct band gap (HSE06) [eV] 2.257
Fermi level wrt. vacuum (HSE) [eV] -5.588
Valence band maximum wrt. vacuum (HSE06) [eV] -6.597
Conduction band minimum wrt. vacuum (HSE06) [eV] -4.578
Energy [eV] -52.084
Magnetic No
Total magnetic moment [μB] 0.000
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] 0.037
Heat of formation [eV/atom] -0.655