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Structure info
Layer group pmmn
Layer group number 46
Structure origin Wang23
Stability
Energy above convex hull [eV/atom] 0.055
Heat of formation [eV/atom] -0.637
Dynamically stable Yes
Basic properties
Magnetic No
Band gap (PBE) [eV] 1.226
Band gap (HSE06) [eV] 1.965
  XYZ CIF JSON
Axis x [Å] y [Å] z [Å] Periodic
1 8.305 -0.000 0.000 Yes
2 -0.000 4.545 0.000 Yes
3 -0.000 0.000 18.785 No
Lengths [Å] 8.305 4.545 18.785
Angles [°] 90.000 90.000 90.000

Symmetries
2D Bravais type Rectangular (op)
Layer group number 46
Layer group pmmn
Space group number (bulk in AA-stacking) 59
Space group (bulk in AA-stacking) Pmmn
Point group mmm
Inversion symmetry Yes
Structure data
Formula Pb2I4
Stoichiometry AB2
Number of atoms 6
Unit cell area [Å2] 37.747
Thickness [Å] 3.745

Pb2I4 (2PbI2-1)
Heat of formation [eV/atom] -0.64
Energy above convex hull [eV/atom] 0.06
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

AB2/2PbI2/1/phonon_bs.png
Minimum eigenvalue of Hessian [eV/Ų] -0.00

Cij (N/m) xx yy xy
xx 23.68 2.55 0.00
yy 2.96 9.95 0.00
xy 0.00 0.00 5.51
Stiffness tensor eigenvalues
Eigenvalue 0 5.51 N/m
Eigenvalue 1 9.42 N/m
Eigenvalue 2 24.21 N/m

Key values [eV]
Band gap (PBE) 1.226
Direct band gap (PBE) 1.417
Valence band maximum wrt. vacuum (PBE) -6.089
Conduction band minimum wrt. vacuum (PBE) -4.863
DOS BZ

Key values [eV]
Band gap (HSE06) 1.965
Direct band gap (HSE06) 2.261
Valence band maximum wrt. vacuum (HSE06) -6.580
Conduction band minimum wrt. vacuum (HSE06) -4.615

ZPbij ux uy uz
Px 4.58 -0.00 -0.00
Py 0.00 3.32 -0.00
Pz 0.00 -0.00 0.54
ZIij ux uy uz
Px -2.29 -0.00 -0.40
Py -0.00 -1.66 0.00
Pz -0.03 0.00 -0.27
ZIij ux uy uz
Px -2.29 -0.00 0.40
Py -0.00 -1.66 -0.00
Pz 0.03 -0.00 -0.27
ZPbij ux uy uz
Px 4.58 -0.00 -0.00
Py 0.00 3.32 0.00
Pz -0.00 0.00 0.54
ZIij ux uy uz
Px -2.29 0.00 -0.40
Py 0.00 -1.66 -0.00
Pz -0.03 -0.00 -0.27
ZIij ux uy uz
Px -2.29 0.00 0.40
Py 0.00 -1.66 0.00
Pz 0.03 0.00 -0.27

Atom No. Chemical symbol Charges [|e|]
0 Pb 0.95
1 Pb 0.95
2 I -0.48
3 I -0.47
4 I -0.48
5 I -0.47

AB2/2PbI2/1/rpa-pol-x.png AB2/2PbI2/1/rpa-pol-z.png
AB2/2PbI2/1/rpa-pol-y.png
Properties
Interband polarizability (x) [Å] 3.109
Interband polarizability (y) [Å] 2.318
Interband polarizability (z) [Å] 0.423

AB2/2PbI2/1/ir-pol-x.png AB2/2PbI2/1/ir-pol-z.png
AB2/2PbI2/1/ir-pol-y.png
Static polarizability [Å]
Phonons only (x) 24.37
Phonons only (y) 4.86
Phonons only (z) 0.05
Total (phonons + electrons) (x) 27.48
Total (phonons + electrons) (y) 7.18
Total (phonons + electrons) (z) 0.47

Miscellaneous details
Unique ID 2PbI2-1
Number of atoms 6
Number of species 2
Formula Pb2I4
Reduced formula PbI2
Stoichiometry AB2
Unit cell area [Å2] 37.747
Original file-system folder /home/niflheim2/cmr/C2DB-ASR/tree_Wang23/AB2/PbI2/Pb2I4-b7d2692a2aaa
Old uid Pb2I4-6698b580065e
Space group (bulk in AA-stacking) Pmmn
Space group number (bulk in AA-stacking) 59
Point group mmm
Inversion symmetry Yes
Layer group number 46
Layer group pmmn
2D Bravais type Rectangular (op)
Thickness [Å] 3.745
Structure origin Wang23
Band gap (PBE) [eV] 1.226
Direct band gap (PBE) [eV] 1.417
gap_dir_nosoc 2.291
Vacuum level [eV] 3.120
Fermi level wrt. vacuum (PBE) [eV] -5.476
Valence band maximum wrt. vacuum (PBE) [eV] -6.089
Conduction band minimum wrt. vacuum (PBE) [eV] -4.863
Miscellaneous details
minhessianeig -0.000
Dynamically stable Yes
Band gap (HSE06) [eV] 1.965
Direct band gap (HSE06) [eV] 2.261
Fermi level wrt. vacuum (HSE) [eV] -5.598
Valence band maximum wrt. vacuum (HSE06) [eV] -6.580
Conduction band minimum wrt. vacuum (HSE06) [eV] -4.615
Interband polarizability (x) [Å] 3.109
Interband polarizability (y) [Å] 2.318
Interband polarizability (z) [Å] 0.423
Static polarizability (phonons) (x) [Å] 24.372
Static polarizability (phonons + electrons) (x) [Å] 27.481
Static polarizability (phonons) (y) [Å] 4.857
Static polarizability (phonons + electrons) (y) [Å] 7.175
Static polarizability (phonons) (z) [Å] 0.048
Static polarizability (phonons + electrons) (z) [Å] 0.471
Energy [eV] -17.255
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] 0.055
Heat of formation [eV/atom] -0.637