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Structure info
Layer group c2/m11
Layer group number 18
Structure origin Lyngby22_LDP
Stability
Energy above convex hull [eV/atom] 0.073
Heat of formation [eV/atom] -0.619
Dynamically stable Yes
Basic properties
Magnetic No
Band gap (PBE) [eV] 1.701
Band gap (HSE06) [eV] 2.385
  XYZ CIF JSON
Axis x [Å] y [Å] z [Å] Periodic
1 8.301 -1.235 0.000 Yes
2 -5.122 6.648 0.000 Yes
3 0.000 0.000 33.223 No
Lengths [Å] 8.392 8.392 33.223
Angles [°] 90.000 90.000 136.072

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 Pb2I4
Stoichiometry AB2
Number of atoms 6
Unit cell area [Å2] 48.860
Thickness [Å] 4.237

Pb2I4 (2PbI2-2)
Heat of formation [eV/atom] -0.62
Energy above convex hull [eV/atom] 0.07
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

AB2/2PbI2/2/phonon_bs.png
Minimum eigenvalue of Hessian [eV/Ų] -0.00

DVB [eV] xx yy xy
Γ -1.18 -0.08 1.06
X -0.88 -1.16 -0.10
A1 -0.96 0.04 0.75
Y -0.93 -1.54 0.08
kVBM -0.95 -0.31 0.19
xx yy xy
Band gap [eV] -0.08 -0.19 -0.37
DCB [eV] xx yy xy
Γ -2.03 0.80 1.48
X -0.91 -0.53 -0.10
A1 -1.63 1.40 1.59
Y -0.92 0.65 0.54
kCBM -1.03 -0.50 -0.18

Cij (N/m) xx yy xy
xx 8.07 5.58 1.21
yy 6.29 7.48 2.22
xy 1.39 0.19 3.47
Stiffness tensor eigenvalues
Eigenvalue 0 2.53 N/m
Eigenvalue 1 2.53 N/m
Eigenvalue 2 13.96 N/m

Key values [eV]
Band gap (PBE) 1.701
Direct band gap (PBE) 1.771
Valence band maximum wrt. vacuum (PBE) -5.959
Conduction band minimum wrt. vacuum (PBE) -4.258
DOS BZ

Key values [eV]
Band gap (HSE06) 2.385
Direct band gap (HSE06) 2.459
Valence band maximum wrt. vacuum (HSE06) -6.411
Conduction band minimum wrt. vacuum (HSE06) -4.026

VBM
Property (VBM) Value
Min eff. mass 0.42 m0
Max eff. mass 1.77 m0
DOS eff. mass 0.86 m0
Crystal coordinates [-0.271, -0.271]
Warping parameter -0.002
Barrier height > 15.5 meV
Distance to barrier > 0.0145 Å-1
CBM
Property (CBM) Value
Min eff. mass 0.31 m0
Max eff. mass 2.01 m0
DOS eff. mass 0.80 m0
Crystal coordinates [-0.192, -0.207]
Warping parameter 0.040
Barrier height > 15.5 meV
Distance to barrier > 0.0145 Å-1

ZPbij ux uy uz
Px 3.59 0.01 0.16
Py 0.01 3.61 -0.10
Pz 0.10 -0.06 0.57
ZIij ux uy uz
Px -2.07 -0.87 -0.44
Py -0.87 -3.04 0.26
Pz -0.09 0.05 -0.15
ZIij ux uy uz
Px -1.52 0.86 0.28
Py 0.86 -0.57 -0.16
Pz -0.01 0.01 -0.42
ZIij ux uy uz
Px -2.07 -0.88 -0.44
Py -0.88 -3.05 0.26
Pz -0.09 0.05 -0.15
ZIij ux uy uz
Px -1.53 0.86 0.28
Py 0.86 -0.57 -0.16
Pz -0.01 0.01 -0.41
ZPbij ux uy uz
Px 3.60 0.02 0.16
Py 0.02 3.62 -0.09
Pz 0.10 -0.06 0.56

Miscellaneous details
Unique ID 2PbI2-2
Number of atoms 6
Number of species 2
Formula Pb2I4
Reduced formula PbI2
Stoichiometry AB2
Unit cell area [Å2] 48.860
Original file-system folder /home/niflheim2/cmr/C2DB-ASR/tree_LDP/AB2/PbI2/Pb2I4-9a28942c2dcc
Old uid Pb2I4-a09645eda3b3
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] 4.237
Structure origin Lyngby22_LDP
Band gap (PBE) [eV] 1.701
Direct band gap (PBE) [eV] 1.771
Miscellaneous details
gap_dir_nosoc 2.524
Vacuum level [eV] 1.346
Fermi level wrt. vacuum (PBE) [eV] -5.109
Valence band maximum wrt. vacuum (PBE) [eV] -5.959
Conduction band minimum wrt. vacuum (PBE) [eV] -4.258
minhessianeig -0.000
Dynamically stable Yes
Band gap (HSE06) [eV] 2.385
Direct band gap (HSE06) [eV] 2.459
Fermi level wrt. vacuum (HSE) [eV] -5.219
Valence band maximum wrt. vacuum (HSE06) [eV] -6.411
Conduction band minimum wrt. vacuum (HSE06) [eV] -4.026
Energy [eV] -17.145
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] 0.073
Heat of formation [eV/atom] -0.619