Structure info | |
---|---|
Layer group | c2/m11 |
Layer group number | 18 |
Structure origin | Wang23 |
Stability | |
---|---|
Energy above convex hull [eV/atom] | 0.037 |
Heat of formation [eV/atom] | -0.655 |
Dynamically stable | Yes |
Basic properties | |
---|---|
Magnetic | No |
Band gap (PBE) [eV] | 1.255 |
Band gap (HSE06) [eV] | 2.020 |
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 | Pb6I12 |
Stoichiometry | AB2 |
Number of atoms | 18 |
Unit cell area [Å2] | 112.007 |
Thickness [Å] | 4.740 |
Pb6I12 (6PbI2-1) | |
---|---|
Heat of formation [eV/atom] | -0.66 |
Energy above convex hull [eV/atom] | 0.04 |
Minimum eigenvalue of Hessian [eV/Ų] | -0.00 |
Cij (N/m) | xx | yy | xy |
xx | 16.98 | 3.90 | 3.01 |
yy | 3.38 | 12.59 | -1.07 |
xy | 2.90 | -0.42 | 5.33 |
Stiffness tensor eigenvalues | |
Eigenvalue 0 | 4.31 N/m |
Eigenvalue 1 | 11.22 N/m |
Eigenvalue 2 | 19.38 N/m |
Key values [eV] | |
---|---|
Band gap (PBE) | 1.255 |
Direct band gap (PBE) | 1.464 |
Valence band maximum wrt. vacuum (PBE) | -6.102 |
Conduction band minimum wrt. vacuum (PBE) | -4.848 |
Key values [eV] | |
---|---|
Band gap (HSE06) | 2.020 |
Direct band gap (HSE06) | 2.257 |
Valence band maximum wrt. vacuum (HSE06) | -6.597 |
Conduction band minimum wrt. vacuum (HSE06) | -4.578 |
ZPbij | ux | uy | uz |
Px | 4.35 | 0.20 | -0.39 |
Py | 0.19 | 3.39 | -0.08 |
Pz | -0.11 | -0.02 | 0.54 |
ZPbij | ux | uy | uz |
Px | 4.18 | 0.05 | 0.70 |
Py | 0.05 | 3.92 | 0.14 |
Pz | 0.15 | 0.03 | 0.60 |
ZPbij | ux | uy | uz |
Px | 4.18 | 0.05 | 0.70 |
Py | 0.05 | 3.92 | 0.14 |
Pz | 0.15 | 0.03 | 0.60 |
ZIij | ux | uy | uz |
Px | -2.08 | -0.03 | -0.19 |
Py | -0.03 | -1.92 | -0.04 |
Pz | -0.01 | -0.00 | -0.25 |
ZIij | ux | uy | uz |
Px | -2.09 | -0.08 | 0.57 |
Py | -0.08 | -1.71 | 0.11 |
Pz | 0.08 | 0.02 | -0.27 |
ZIij | ux | uy | uz |
Px | -2.09 | -0.08 | 0.57 |
Py | -0.08 | -1.70 | 0.11 |
Pz | 0.08 | 0.02 | -0.27 |
ZIij | ux | uy | uz |
Px | -2.26 | -0.10 | -0.35 |
Py | -0.11 | -1.74 | -0.07 |
Pz | -0.04 | -0.01 | -0.32 |
ZIij | ux | uy | uz |
Px | -2.27 | -0.11 | -0.35 |
Py | -0.11 | -1.74 | -0.07 |
Pz | -0.04 | -0.01 | -0.32 |
ZIij | ux | uy | uz |
Px | -2.08 | -0.04 | -0.19 |
Py | -0.04 | -1.91 | -0.04 |
Pz | -0.01 | -0.00 | -0.25 |
ZPbij | ux | uy | uz |
Px | 4.35 | 0.20 | -0.39 |
Py | 0.19 | 3.40 | -0.08 |
Pz | -0.11 | -0.02 | 0.54 |
ZPbij | ux | uy | uz |
Px | 4.34 | 0.19 | -0.39 |
Py | 0.19 | 3.40 | -0.08 |
Pz | -0.11 | -0.02 | 0.54 |
ZPbij | ux | uy | uz |
Px | 4.35 | 0.19 | -0.39 |
Py | 0.19 | 3.40 | -0.08 |
Pz | -0.11 | -0.02 | 0.54 |
ZIij | ux | uy | uz |
Px | -2.08 | -0.03 | -0.18 |
Py | -0.03 | -1.92 | -0.04 |
Pz | -0.01 | -0.00 | -0.25 |
ZIij | ux | uy | uz |
Px | -2.27 | -0.11 | -0.35 |
Py | -0.11 | -1.74 | -0.07 |
Pz | -0.04 | -0.01 | -0.32 |
ZIij | ux | uy | uz |
Px | -2.08 | -0.04 | -0.18 |
Py | -0.04 | -1.91 | -0.04 |
Pz | -0.01 | -0.00 | -0.25 |
ZIij | ux | uy | uz |
Px | -2.09 | -0.08 | 0.57 |
Py | -0.08 | -1.71 | 0.11 |
Pz | 0.08 | 0.02 | -0.27 |
ZIij | ux | uy | uz |
Px | -2.26 | -0.10 | -0.35 |
Py | -0.11 | -1.74 | -0.07 |
Pz | -0.04 | -0.01 | -0.32 |
ZIij | ux | uy | uz |
Px | -2.09 | -0.08 | 0.57 |
Py | -0.08 | -1.70 | 0.12 |
Pz | 0.08 | 0.02 | -0.27 |
Miscellaneous details | |
---|---|
Unique ID | 6PbI2-1 |
Number of atoms | 18 |
Number of species | 2 |
Formula | Pb6I12 |
Reduced formula | PbI2 |
Stoichiometry | AB2 |
Unit cell area [Å2] | 112.007 |
Original file-system folder | /home/niflheim2/cmr/C2DB-ASR/tree_Wang23/AB2/PbI2/Pb6I12-6d773a3545ee |
Old uid | Pb6I12-6ab8edc0f1d3 |
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] | 4.740 |
Structure origin | Wang23 |
Band gap (PBE) [eV] | 1.255 |
Direct band gap (PBE) [eV] | 1.464 |
Miscellaneous details | |
---|---|
gap_dir_nosoc | 2.361 |
Vacuum level [eV] | 2.999 |
Fermi level wrt. vacuum (PBE) [eV] | -5.475 |
Valence band maximum wrt. vacuum (PBE) [eV] | -6.102 |
Conduction band minimum wrt. vacuum (PBE) [eV] | -4.848 |
minhessianeig | -0.000 |
Dynamically stable | Yes |
Band gap (HSE06) [eV] | 2.020 |
Direct band gap (HSE06) [eV] | 2.257 |
Fermi level wrt. vacuum (HSE) [eV] | -5.588 |
Valence band maximum wrt. vacuum (HSE06) [eV] | -6.597 |
Conduction band minimum wrt. vacuum (HSE06) [eV] | -4.578 |
Energy [eV] | -52.084 |
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] | 0.037 |
Heat of formation [eV/atom] | -0.655 |