Structure info | |
---|---|
Layer group | p31m |
Layer group number | 70 |
Structure origin | Wang23 |
Stability | |
---|---|
Energy above convex hull [eV/atom] | 0.067 |
Heat of formation [eV/atom] | -0.099 |
Dynamically stable | No |
Basic properties | |
---|---|
Magnetic | No |
Band gap (PBE) [eV] | 2.018 |
Symmetries | |
---|---|
2D Bravais type | Hexagonal (hp) |
Layer group number | 70 |
Layer group | p31m |
Space group number (bulk in AA-stacking) | 157 |
Space group (bulk in AA-stacking) | P31m |
Point group | 3m |
Inversion symmetry | No |
Structure data | |
---|---|
Formula | Cu3I3 |
Stoichiometry | AB |
Number of atoms | 6 |
Unit cell area [Å2] | 44.804 |
Thickness [Å] | 1.815 |
Cu3I3 (3CuI-2) | |
---|---|
Heat of formation [eV/atom] | -0.10 |
Energy above convex hull [eV/atom] | 0.07 |
Monolayers from C2DB | |
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Cu2I2 (2CuI-1) | -0.17 eV/atom |
Cu2I2 (2CuI-2) | -0.16 eV/atom |
Cu3I3 (3CuI-1) | -0.15 eV/atom |
Cu5I5 (5CuI-1) | -0.14 eV/atom |
Cu6I6 (6CuI-1) | -0.14 eV/atom |
Cu4I4 (4CuI-1) | -0.13 eV/atom |
CuI2 (1CuI2-1) | -0.13 eV/atom |
Cu2I3 (1Cu2I3-1) | -0.12 eV/atom |
Cu4I6 (2Cu2I3-1) | -0.12 eV/atom |
Cu3I6 (3CuI2-1) | -0.11 eV/atom |
Cu9I11 (1Cu9I11-1) | -0.10 eV/atom |
Cu6I6 (6CuI-2) | -0.10 eV/atom |
Cu3I3, (3CuI-2) | -0.10 eV/atom |
Cu6I6 (6CuI-3) | -0.10 eV/atom |
Cu3I3 (3CuI-3) | -0.10 eV/atom |
Cu3I3 (3CuI-4) | -0.09 eV/atom |
Cu2I4 (2CuI2-1) | -0.09 eV/atom |
Cu3I5 (1Cu3I5-1) | -0.09 eV/atom |
Cu4I4 (4CuI-2) | -0.09 eV/atom |
CuI (1CuI-1) | -0.08 eV/atom |
Cu4I8 (4CuI2-1) | -0.08 eV/atom |
Cu4I8 (4CuI2-2) | -0.08 eV/atom |
Cu3I4 (1Cu3I4-1) | -0.07 eV/atom |
Cu2I4 (2CuI2-2) | -0.06 eV/atom |
Cu4I6 (2Cu2I3-2) | -0.05 eV/atom |
CuI2 (1CuI2-2) | -0.05 eV/atom |
Cu2I5 (1Cu2I5-1) | -0.03 eV/atom |
Cu2I6 (2CuI3-1) | 0.05 eV/atom |
CuI2 (1CuI2-3) | 0.09 eV/atom |
Cu2I6 (2CuI3-2) | 0.10 eV/atom |
Minimum eigenvalue of Hessian [eV/Ų] | -0.01 |
Cij (N/m) | xx | yy | xy |
xx | 10.39 | -1.29 | -0.00 |
yy | -1.12 | 10.86 | 0.00 |
xy | 0.00 | 0.00 | 11.59 |
Stiffness tensor eigenvalues | |
Eigenvalue 0 | 9.39 N/m |
Eigenvalue 1 | 11.59 N/m |
Eigenvalue 2 | 11.85 N/m |
Key values [eV] | |
---|---|
Band gap (PBE) | 2.018 |
Direct band gap (PBE) | 2.018 |
Valence band maximum wrt. vacuum (PBE) | -4.844 |
Conduction band minimum wrt. vacuum (PBE) | -2.825 |
Atom No. | Chemical symbol | Charges [|e|] |
---|---|---|
0 | I | -0.32 |
1 | I | -0.32 |
2 | I | -0.30 |
3 | Cu | 0.31 |
4 | Cu | 0.31 |
5 | Cu | 0.31 |
Miscellaneous details | |
---|---|
Unique ID | 3CuI-2 |
Number of atoms | 6 |
Number of species | 2 |
Formula | Cu3I3 |
Reduced formula | CuI |
Stoichiometry | AB |
Unit cell area [Å2] | 44.804 |
Original file-system folder | /home/niflheim2/cmr/C2DB-ASR/tree_Wang23/AB/CuI/Cu3I3-3c33959a259c |
Old uid | Cu3I3-105219f4de08 |
Space group (bulk in AA-stacking) | P31m |
Space group number (bulk in AA-stacking) | 157 |
Point group | 3m |
Inversion symmetry | No |
Layer group number | 70 |
Layer group | p31m |
2D Bravais type | Hexagonal (hp) |
Thickness [Å] | 1.815 |
Structure origin | Wang23 |
Miscellaneous details | |
---|---|
Band gap (PBE) [eV] | 2.018 |
Direct band gap (PBE) [eV] | 2.018 |
gap_dir_nosoc | 2.119 |
Vacuum level [eV] | 2.002 |
Fermi level wrt. vacuum (PBE) [eV] | -3.835 |
Valence band maximum wrt. vacuum (PBE) [eV] | -4.844 |
Conduction band minimum wrt. vacuum (PBE) [eV] | -2.825 |
minhessianeig | -0.013 |
Dynamically stable | No |
Energy [eV] | -16.059 |
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] | 0.067 |
Heat of formation [eV/atom] | -0.099 |