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 |
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 |
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 |
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 |
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 |
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 |
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 |
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 |