| Structure info | |
|---|---|
| Layer group | p-1 |
| Layer group number | 2 |
| Structure origin | Lyngby22_LDP |
| Stability | |
|---|---|
| Energy above convex hull [eV/atom] | 0.043 |
| Heat of formation [eV/atom] | -0.111 |
| Dynamically stable | Yes |
| Basic properties | |
|---|---|
| Magnetic | Yes |
| Band gap (PBE) [eV] | 0.118 |
| Band gap (HSE06) [eV] | 0.303 |
| Symmetries | |
|---|---|
| 2D Bravais type | Oblique (mp) |
| Layer group number | 2 |
| Layer group | p-1 |
| Space group number (bulk in AA-stacking) | 2 |
| Space group (bulk in AA-stacking) | P-1 |
| Point group | -1 |
| Inversion symmetry | Yes |
| Structure data | |
|---|---|
| Formula | Ag2I8Cu2 |
| Stoichiometry | ABC4 |
| Number of atoms | 12 |
| Unit cell area [Å2] | 65.724 |
| Thickness [Å] | 3.423 |
| Ag2Cu2I8 (2AgCuI4-1) | |
|---|---|
| Heat of formation [eV/atom] | -0.11 |
| Energy above convex hull [eV/atom] | 0.04 |
| Monolayers from C2DB | |
|---|---|
| Ag2I2 (2AgI-1) | -0.26 eV/atom |
| Ag2I2 (2AgI-2) | -0.25 eV/atom |
| Ag6I6 (6AgI-1) | -0.24 eV/atom |
| Ag5I5 (5AgI-1) | -0.24 eV/atom |
| Ag6I6 (6AgI-2) | -0.23 eV/atom |
| Ag2I2 (2AgI-3) | -0.22 eV/atom |
| Ag6I6 (6AgI-3) | -0.22 eV/atom |
| Ag6I6 (6AgI-4) | -0.21 eV/atom |
| Ag3I3 (3AgI-1) | -0.21 eV/atom |
| Ag3I3 (3AgI-2) | -0.21 eV/atom |
| AgCuI2 (1AgCuI2-1) | -0.20 eV/atom |
| AgI (1AgI-1) | -0.20 eV/atom |
| Ag2I2 (2AgI-4) | -0.19 eV/atom |
| Ag6I8 (2Ag3I4-1) | -0.19 eV/atom |
| I12Ag15 (3I4Ag5-1) | -0.17 eV/atom |
| Cu2I2 (2CuI-1) | -0.17 eV/atom |
| Cu2I2 (2CuI-2) | -0.16 eV/atom |
| Ag6I12 (6AgI2-1) | -0.16 eV/atom |
| Ag2Cu2I6 (2AgCuI3-1) | -0.15 eV/atom |
| Cu3I3 (3CuI-1) | -0.15 eV/atom |
| Ag3I5 (1Ag3I5-1) | -0.14 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 |
| Ag2I6 (2AgI3-1) | -0.13 eV/atom |
| Ag4I8 (4AgI2-1) | -0.12 eV/atom |
| Cu2I3 (1Cu2I3-1) | -0.12 eV/atom |
| Cu4I6 (2Cu2I3-1) | -0.12 eV/atom |
| Ag2I4 (2AgI2-1) | -0.12 eV/atom |
| Ag2Cu2I8, (2AgCuI4-1) | -0.11 eV/atom |
| Cu3I6 (3CuI2-1) | -0.11 eV/atom |
| Ag2I6 (2AgI3-2) | -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 |
| Ag4I8 (4AgI2-2) | -0.10 eV/atom |
| Ag4I12 (4AgI3-1) | -0.09 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 |
| Ag2I4 (2AgI2-2) | -0.08 eV/atom |
| Cu3I4 (1Cu3I4-1) | -0.07 eV/atom |
| AgI3 (1AgI3-1) | -0.07 eV/atom |
| AgI2 (1AgI2-1) | -0.06 eV/atom |
| AgI2 (1AgI2-2) | -0.06 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 |
| AgI2 (1AgI2-3) | 0.03 eV/atom |
| Cu2I6 (2CuI3-1) | 0.05 eV/atom |
| Ag2I6 (2AgI3-3) | 0.07 eV/atom |
| Ag2I6 (2AgI3-4) | 0.07 eV/atom |
| CuI2 (1CuI2-3) | 0.09 eV/atom |
| Cu2I6 (2CuI3-2) | 0.10 eV/atom |
| Ag2 (2Ag-1) | 0.31 eV/atom |
| Minimum eigenvalue of Hessian [eV/Ų] | -0.01 |
| Cij (N/m) | xx | yy | xy |
| xx | 5.95 | 1.87 | -0.81 |
| yy | 3.65 | 17.38 | -4.49 |
| xy | -0.58 | -5.19 | 6.69 |
| Stiffness tensor eigenvalues | |
| Eigenvalue 0 | 5.12 N/m |
| Eigenvalue 1 | 5.12 N/m |
| Eigenvalue 2 | 19.78 N/m |
| Total magnetic moment [μB] | 1.789 |
| Magnetic anisotropy energy, xz [meV/unit cell] | 0.797 |
| Magnetic anisotropy energy, yz [meV/unit cell] | -9.056 |
| Atom index | Atom type | Local spin magnetic moment (μB) | Local orbital magnetic moment (μB) |
|---|---|---|---|
| 0 | I | 0.086 | 0.006 |
| 1 | I | 0.078 | 0.011 |
| 2 | I | 0.083 | 0.039 |
| 3 | I | 0.077 | 0.025 |
| 4 | I | 0.078 | 0.011 |
| 5 | I | 0.086 | 0.006 |
| 6 | I | 0.077 | 0.025 |
| 7 | I | 0.083 | 0.039 |
| 8 | Ag | 0.027 | 0.004 |
| 9 | Ag | 0.027 | 0.004 |
| 10 | Cu | 0.230 | 0.005 |
| 11 | Cu | 0.305 | 0.006 |
| Key values [eV] | |
|---|---|
| Band gap (PBE) | 0.118 |
| Direct band gap (PBE) | 0.149 |
| Valence band maximum wrt. vacuum (PBE) | -5.592 |
| Conduction band minimum wrt. vacuum (PBE) | -5.474 |
| Key values [eV] | |
|---|---|
| Band gap (HSE06) | 0.303 |
| Direct band gap (HSE06) | 0.303 |
| Valence band maximum wrt. vacuum (HSE06) | -6.149 |
| Conduction band minimum wrt. vacuum (HSE06) | -5.846 |
| Property (VBM) | Value |
|---|---|
| Min eff. mass | 0.11 m0 |
| Max eff. mass | 2.25 m0 |
| DOS eff. mass | 0.51 m0 |
| Crystal coordinates | [-0.000, 0.500] |
| Warping parameter | -0.004 |
| Barrier height | > 12.4 meV |
| Distance to barrier | > 0.014 Å-1 |
| Property (CBM) | Value |
|---|---|
| Min eff. mass | 2.54 m0 |
| Max eff. mass | 66.97 m0 |
| DOS eff. mass | 10.91 m0 |
| Crystal coordinates | [-0.500, 0.003] |
| Warping parameter | 0.091 |
| Barrier height | > 0.5 meV |
| Distance to barrier | > 0.0143 Å-1 |
| Miscellaneous details | |
|---|---|
| Unique ID | 2AgCuI4-1 |
| Number of atoms | 12 |
| Number of species | 3 |
| Formula | Ag2I8Cu2 |
| Reduced formula | AgI4Cu |
| Stoichiometry | ABC4 |
| Unit cell area [Å2] | 65.724 |
| Original file-system folder | /home/niflheim2/cmr/C2DB-ASR/tree_LDP/ABC4/AgCuI4/Ag2Cu2I8-47d62e26ac3f |
| Old uid | Ag2Cu2I8-2a87fd6cb791 |
| Space group (bulk in AA-stacking) | P-1 |
| Space group number (bulk in AA-stacking) | 2 |
| Point group | -1 |
| Inversion symmetry | Yes |
| Layer group number | 2 |
| Layer group | p-1 |
| 2D Bravais type | Oblique (mp) |
| Thickness [Å] | 3.423 |
| Structure origin | Lyngby22_LDP |
| Band gap (PBE) [eV] | 0.118 |
| Direct band gap (PBE) [eV] | 0.149 |
| Miscellaneous details | |
|---|---|
| gap_dir_nosoc | 0.151 |
| Vacuum level [eV] | 1.655 |
| Fermi level wrt. vacuum (PBE) [eV] | -5.533 |
| Valence band maximum wrt. vacuum (PBE) [eV] | -5.592 |
| Conduction band minimum wrt. vacuum (PBE) [eV] | -5.474 |
| minhessianeig | -0.008 |
| Dynamically stable | Yes |
| Band gap (HSE06) [eV] | 0.303 |
| Direct band gap (HSE06) [eV] | 0.303 |
| Fermi level wrt. vacuum (HSE) [eV] | -5.998 |
| Valence band maximum wrt. vacuum (HSE06) [eV] | -6.149 |
| Conduction band minimum wrt. vacuum (HSE06) [eV] | -5.846 |
| Energy [eV] | -26.186 |
| Magnetic | Yes |
| Total magnetic moment [μB] | 1.789 |
| Spin axis | x |
| Magnetic anisotropy energy, xz [meV/unit cell] | 0.797 |
| Magnetic anisotropy energy, yz [meV/unit cell] | -9.056 |
| Energy above convex hull [eV/atom] | 0.043 |
| Heat of formation [eV/atom] | -0.111 |