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Structure info
Layer group p4/nmm
Layer group number 64
Structure origin original03-18
Stability
Energy above convex hull [eV/atom] 0.322
Heat of formation [eV/atom] -0.197
Dynamically stable No
Basic properties
Magnetic No
Band gap (PBE) [eV] 0.000
  XYZ CIF JSON
Axis x [Å] y [Å] z [Å] Periodic
1 4.607 -0.000 0.000 Yes
2 0.000 4.607 0.000 Yes
3 -0.000 0.000 19.031 No
Lengths [Å] 4.607 4.607 19.031
Angles [°] 90.000 90.000 90.000

Symmetries
2D Bravais type Square (tp)
Layer group number 64
Layer group p4/nmm
Space group number (bulk in AA-stacking) 129
Space group (bulk in AA-stacking) P4/nmm
Point group 4/mmm
Inversion symmetry Yes
Structure data
Formula I2Pb2
Stoichiometry AB
Number of atoms 4
Unit cell area [Å2] 21.225
Thickness [Å] 5.200

I2Pb2 (2IPb-1)
Heat of formation [eV/atom] -0.20
Energy above convex hull [eV/atom] 0.32
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

AB/2IPb/1/phonon_bs.png
Minimum eigenvalue of Hessian [eV/Ų] -1.01

Cij (N/m) xx yy xy
xx -43.03 56.96 0.00
yy 56.45 -42.31 0.00
xy 0.00 -0.00 11.09
Stiffness tensor eigenvalues
Eigenvalue 0 -99.38 N/m
Eigenvalue 1 11.09 N/m
Eigenvalue 2 14.04 N/m

Key values [eV]
Band gap (PBE) 0.000
Direct band gap (PBE) 0.000
Fermi level wrt. vacuum (PBE) -5.730
DOS BZ

AB/2IPb/1/fermi_surface.png

Atom No. Chemical symbol Charges [|e|]
0 I -0.44
1 I -0.44
2 Pb 0.44
3 Pb 0.44

Miscellaneous details
Unique ID 2IPb-1
Number of atoms 4
Number of species 2
Formula I2Pb2
Reduced formula IPb
Stoichiometry AB
Unit cell area [Å2] 21.225
Original file-system folder /home/niflheim2/cmr/C2DB-ASR/tree/AB/IPb/I2Pb2-bea8b51f9b9f
Old uid I2Pb2-bea8b51f9b9f
Space group (bulk in AA-stacking) P4/nmm
Space group number (bulk in AA-stacking) 129
Point group 4/mmm
Inversion symmetry Yes
Layer group number 64
Layer group p4/nmm
2D Bravais type Square (tp)
Miscellaneous details
Thickness [Å] 5.200
Structure origin original03-18
Band gap (PBE) [eV] 0.000
Direct band gap (PBE) [eV] 0.000
gap_dir_nosoc 0.000
Vacuum level [eV] 3.784
Fermi level wrt. vacuum (PBE) [eV] -5.730
minhessianeig -1.013
Dynamically stable No
Energy [eV] -11.262
Magnetic No
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] 0.322
Heat of formation [eV/atom] -0.197