Structure info | |
---|---|
Layer group | p-4m2 |
Layer group number | 59 |
Structure origin | original03-18 |
Stability | |
---|---|
Energy above convex hull [eV/atom] | 0.000 |
Heat of formation [eV/atom] | -0.129 |
Dynamically stable | Yes |
Basic properties | |
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Magnetic | No |
Band gap (PBE) [eV] | 0.000 |
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 | |
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Formula | CuI2 |
Stoichiometry | AB2 |
Number of atoms | 3 |
Unit cell area [Å2] | 15.547 |
Thickness [Å] | 3.322 |
CuI2 (1CuI2-1) | |
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Heat of formation [eV/atom] | -0.13 |
Energy above convex hull [eV/atom] | 0.00 |
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] | -0.00 |
Cij (N/m) | xx | yy | xy |
xx | 17.08 | 8.15 | 0.00 |
yy | 8.27 | 16.47 | 0.00 |
xy | 0.00 | 0.00 | 5.92 |
Stiffness tensor eigenvalues | |
Eigenvalue 0 | 5.92 N/m |
Eigenvalue 1 | 8.56 N/m |
Eigenvalue 2 | 24.99 N/m |
Key values [eV] | |
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Band gap (PBE) | 0.000 |
Direct band gap (PBE) | 0.000 |
Fermi level wrt. vacuum (PBE) | -5.689 |
Atom No. | Chemical symbol | Charges [|e|] |
---|---|---|
0 | Cu | 0.40 |
1 | I | -0.20 |
2 | I | -0.20 |
Properties | |
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Interband polarizability (x) [Å] | 44.035 |
Interband polarizability (y) [Å] | 40.971 |
Interband polarizability (z) [Å] | 0.419 |
Plasma frequency (x) [eV Å0.5] | 6.377 |
Plasma frequency (y) [eV Å0.5] | 6.387 |
Miscellaneous details | |
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Unique ID | 1CuI2-1 |
Number of atoms | 3 |
Number of species | 2 |
Formula | CuI2 |
Reduced formula | CuI2 |
Stoichiometry | AB2 |
Unit cell area [Å2] | 15.547 |
Original file-system folder | /home/niflheim2/cmr/C2DB-ASR/tree/AB2/CuI2/CuI2-fe94714b3303 |
Old uid | CuI2-fe94714b3303 |
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] | 3.322 |
Structure origin | original03-18 |
Band gap (PBE) [eV] | 0.000 |
Miscellaneous details | |
---|---|
Direct band gap (PBE) [eV] | 0.000 |
gap_dir_nosoc | 0.000 |
Vacuum level [eV] | 2.937 |
Fermi level wrt. vacuum (PBE) [eV] | -5.689 |
minhessianeig | -0.000 |
Dynamically stable | Yes |
Interband polarizability (x) [Å] | 44.035 |
Interband polarizability (y) [Å] | 40.971 |
Interband polarizability (z) [Å] | 0.419 |
Plasma frequency (x) [eV Å0.5] | 6.377 |
Plasma frequency (y) [eV Å0.5] | 6.387 |
Energy [eV] | -7.020 |
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] | 0.000 |
Heat of formation [eV/atom] | -0.129 |