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Structure info
Layer group p-4m2
Layer group number 59
Structure origin original03-18
Stability
Energy above convex hull [eV/atom] 0.145
Heat of formation [eV/atom] -0.548
Dynamically stable No
Basic properties
Magnetic No
Band gap (PBE) [eV] 1.293
Band gap (HSE06) [eV] 1.929
  XYZ CIF JSON
Axis x [Å] y [Å] z [Å] Periodic
1 5.002 0.000 0.000 Yes
2 -0.000 5.002 0.000 Yes
3 -0.000 0.000 19.031 No
Lengths [Å] 5.002 5.002 19.031
Angles [°] 90.000 90.000 90.000

Symmetries
2D Bravais type Square (tp)
Layer group number 59
Layer group p-4m2
Space group number (bulk in AA-stacking) 115
Space group (bulk in AA-stacking) P-4m2
Point group -42m
Inversion symmetry No
Structure data
Formula PbI2
Stoichiometry AB2
Number of atoms 3
Unit cell area [Å2] 25.019
Thickness [Å] 3.791

PbI2 (1PbI2-3)
Heat of formation [eV/atom] -0.55
Energy above convex hull [eV/atom] 0.14
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

AB2/1PbI2/3/phonon_bs.png
Minimum eigenvalue of Hessian [eV/Ų] -0.25

Cij (N/m) xx yy xy
xx 4.17 2.07 0.00
yy 2.07 4.17 0.00
xy 0.00 0.00 0.11
Stiffness tensor eigenvalues
Eigenvalue 0 0.11 N/m
Eigenvalue 1 2.10 N/m
Eigenvalue 2 6.25 N/m

Key values [eV]
Band gap (PBE) 1.293
Direct band gap (PBE) 1.683
Valence band maximum wrt. vacuum (PBE) -5.983
Conduction band minimum wrt. vacuum (PBE) -4.690
DOS BZ

Key values [eV]
Band gap (HSE06) 1.929
Direct band gap (HSE06) 2.402
Valence band maximum wrt. vacuum (HSE06) -6.418
Conduction band minimum wrt. vacuum (HSE06) -4.489

VBM
Property (VBM) Value
Min eff. mass 0.83 m0
Max eff. mass 1.52 m0
DOS eff. mass 1.26 m0
Crystal coordinates [0.287, 0.287]
Warping parameter -0.020
Barrier height > 11.2 meV
Distance to barrier > 0.0127 Å-1
CBM
Property (CBM) Value
Min eff. mass 0.47 m0
Max eff. mass 2.07 m0
DOS eff. mass 0.98 m0
Crystal coordinates [0.045, 0.045]
Warping parameter 0.000
Barrier height 2.5 meV
Distance to barrier 0.00795 Å-1

Atom No. Chemical symbol Charges [|e|]
0 Pb 0.93
1 I -0.47
2 I -0.47

AB2/1PbI2/3/rpa-pol-x.png AB2/1PbI2/3/rpa-pol-z.png
AB2/1PbI2/3/rpa-pol-y.png
Properties
Interband polarizability (x) [Å] 1.562
Interband polarizability (y) [Å] 1.564
Interband polarizability (z) [Å] 0.386
Plasma frequency (x) [eV Å0.5] 0.000
Plasma frequency (y) [eV Å0.5] 0.000

AB2/1PbI2/3/shg1.png AB2/1PbI2/3/shg3.png
AB2/1PbI2/3/shg2.png
Element Relations
xxz xxz=xzx=-yyz=-yzy
Others 0=xxx=yyy=xxy=xyy=xyz=xzy=xzz=yxx=yxy=yxz=yyx=xyx= yzx=yzz=zxy=zxz=zyx=zyz=zzx=zzy=zzz
zxx zxx=-zyy

Miscellaneous details
Unique ID 1PbI2-3
Number of atoms 3
Number of species 2
Formula PbI2
Reduced formula PbI2
Stoichiometry AB2
Unit cell area [Å2] 25.019
Original file-system folder /home/niflheim2/cmr/C2DB-ASR/tree/AB2/PbI2/PbI2-14411dde597c
Old uid PbI2-14411dde597c
Space group (bulk in AA-stacking) P-4m2
Space group number (bulk in AA-stacking) 115
Point group -42m
Inversion symmetry No
Layer group number 59
Layer group p-4m2
2D Bravais type Square (tp)
Thickness [Å] 3.791
Structure origin original03-18
Band gap (PBE) [eV] 1.293
Direct band gap (PBE) [eV] 1.683
gap_dir_nosoc 2.386
Vacuum level [eV] 2.370
Miscellaneous details
Fermi level wrt. vacuum (PBE) [eV] -5.336
Valence band maximum wrt. vacuum (PBE) [eV] -5.983
Conduction band minimum wrt. vacuum (PBE) [eV] -4.690
minhessianeig -0.253
Dynamically stable No
Band gap (HSE06) [eV] 1.929
Direct band gap (HSE06) [eV] 2.402
Fermi level wrt. vacuum (HSE) [eV] -5.415
Valence band maximum wrt. vacuum (HSE06) [eV] -6.418
Conduction band minimum wrt. vacuum (HSE06) [eV] -4.489
Interband polarizability (x) [Å] 1.562
Interband polarizability (y) [Å] 1.564
Interband polarizability (z) [Å] 0.386
Plasma frequency (x) [eV Å0.5] 0.000
Plasma frequency (y) [eV Å0.5] 0.000
Energy [eV] -8.359
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] 0.145
Heat of formation [eV/atom] -0.548