| Structure info | |
|---|---|
| Layer group | p-31m |
| Layer group number | 71 |
| Structure origin | original03-18 |
| Stability | |
|---|---|
| Energy above convex hull [eV/atom] | 0.143 |
| Heat of formation [eV/atom] | 0.047 |
| Dynamically stable | No |
| Basic properties | |
|---|---|
| Magnetic | Yes |
| Band gap (PBE) [eV] | 0.000 |
| Symmetries | |
|---|---|
| 2D Bravais type | Hexagonal (hp) |
| Layer group number | 71 |
| Layer group | p-31m |
| Space group number (bulk in AA-stacking) | 162 |
| Space group (bulk in AA-stacking) | P-31m |
| Point group | -3m |
| Inversion symmetry | Yes |
| Structure data | |
|---|---|
| Formula | I6Cu2 |
| Stoichiometry | AB3 |
| Number of atoms | 8 |
| Unit cell area [Å2] | 40.229 |
| Thickness [Å] | 3.314 |
| Cu2I6 (2CuI3-1) | |
|---|---|
| Heat of formation [eV/atom] | 0.05 |
| Energy above convex hull [eV/atom] | 0.14 |
| Monolayers from C2DB | |
|---|---|
| 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] | -2.04 |
| Cij (N/m) | xx | yy | xy |
| xx | 1.19 | 7.01 | 0.70 |
| yy | 4.36 | 4.01 | 0.37 |
| xy | 0.00 | 0.00 | -2.68 |
| Stiffness tensor eigenvalues | |
| Eigenvalue 0 | -3.10 N/m |
| Eigenvalue 1 | -2.68 N/m |
| Eigenvalue 2 | 8.30 N/m |
| Total magnetic moment [μB] | -1.723 |
| Magnetic anisotropy energy, xz [meV/unit cell] | -7.083 |
| Magnetic anisotropy energy, yz [meV/unit cell] | -7.274 |
| Heisenberg model | |
|---|---|
| Nearest neighbor exchange coupling [meV] | -23.492 |
| Single-ion anisotropy (out-of-plane) [meV] | 0.000 |
| Anisotropic exchange (out-of-plane) [meV] | 0.006 |
| Maximum value of Sz at magnetic sites | 0.500 |
| Number of nearest neighbors | 3 |
| Atom index | Atom type | Local spin magnetic moment (μB) | Local orbital magnetic moment (μB) |
|---|---|---|---|
| 0 | Cu | -0.224 | 0.001 |
| 1 | Cu | -0.224 | 0.001 |
| 2 | I | -0.119 | -0.028 |
| 3 | I | -0.119 | -0.028 |
| 4 | I | -0.119 | -0.028 |
| 5 | I | -0.119 | -0.028 |
| 6 | I | -0.119 | -0.028 |
| 7 | I | -0.119 | -0.028 |
| Key values [eV] | |
|---|---|
| Band gap (PBE) | 0.000 |
| Direct band gap (PBE) | 0.000 |
| Fermi level wrt. vacuum (PBE) | -5.726 |
| Atom No. | Chemical symbol | Charges [|e|] |
|---|---|---|
| 0 | Cu | 0.49 |
| 1 | Cu | 0.49 |
| 2 | I | -0.16 |
| 3 | I | -0.17 |
| 4 | I | -0.16 |
| 5 | I | -0.16 |
| 6 | I | -0.17 |
| 7 | I | -0.16 |
| Properties | |
|---|---|
| Interband polarizability (x) [Å] | 83.847 |
| Interband polarizability (y) [Å] | 83.847 |
| Interband polarizability (z) [Å] | 0.679 |
| Plasma frequency (x) [eV Å0.5] | 3.250 |
| Plasma frequency (y) [eV Å0.5] | 3.250 |
| Miscellaneous details | |
|---|---|
| Unique ID | 2CuI3-1 |
| Number of atoms | 8 |
| Number of species | 2 |
| Formula | I6Cu2 |
| Reduced formula | I3Cu |
| Stoichiometry | AB3 |
| Unit cell area [Å2] | 40.229 |
| Original file-system folder | /home/niflheim2/cmr/C2DB-ASR/tree/AB3/CuI3/Cu2I6-dd2d9e4896ee |
| Old uid | Cu2I6-dd2d9e4896ee |
| Space group (bulk in AA-stacking) | P-31m |
| Space group number (bulk in AA-stacking) | 162 |
| Point group | -3m |
| Inversion symmetry | Yes |
| Layer group number | 71 |
| Layer group | p-31m |
| 2D Bravais type | Hexagonal (hp) |
| Thickness [Å] | 3.314 |
| 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] | 3.327 |
| Miscellaneous details | |
|---|---|
| Fermi level wrt. vacuum (PBE) [eV] | -5.726 |
| minhessianeig | -2.042 |
| Dynamically stable | No |
| Interband polarizability (x) [Å] | 83.847 |
| Interband polarizability (y) [Å] | 83.847 |
| Interband polarizability (z) [Å] | 0.679 |
| Plasma frequency (x) [eV Å0.5] | 3.250 |
| Plasma frequency (y) [eV Å0.5] | 3.250 |
| Energy [eV] | -15.850 |
| Magnetic | Yes |
| Total magnetic moment [μB] | -1.723 |
| Spin axis | z |
| Magnetic anisotropy energy, xz [meV/unit cell] | -7.083 |
| Magnetic anisotropy energy, yz [meV/unit cell] | -7.274 |
| Nearest neighbor exchange coupling [meV] | -23.492 |
| Anisotropic exchange (out-of-plane) [meV] | 0.006 |
| Single-ion anisotropy (out-of-plane) [meV] | 0.000 |
| Maximum value of Sz at magnetic sites | 0.500 |
| Number of nearest neighbors | 3 |
| Energy above convex hull [eV/atom] | 0.143 |
| Heat of formation [eV/atom] | 0.047 |
