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 |
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 |
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 |
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 |