| Structure info | |
|---|---|
| Layer group | p-3m1 |
| Layer group number | 72 |
| Structure origin | original03-18 |
| ICSD id of parent bulk structure | ICSD 84217 |
| Stability | |
|---|---|
| Energy above convex hull [eV/atom] | 0.000 |
| Heat of formation [eV/atom] | -0.166 |
| Dynamically stable | Yes |
| Basic properties | |
|---|---|
| Magnetic | No |
| Band gap (PBE) [eV] | 1.787 |
| Band gap (HSE06) [eV] | 3.359 |
| Symmetries | |
|---|---|
| 2D Bravais type | Hexagonal (hp) |
| Layer group number | 72 |
| Layer group | p-3m1 |
| Space group number (bulk in AA-stacking) | 164 |
| Space group (bulk in AA-stacking) | P-3m1 |
| Point group | -3m |
| Inversion symmetry | Yes |
| Structure data | |
|---|---|
| Formula | I2Cu2 |
| Stoichiometry | AB |
| Number of atoms | 4 |
| Unit cell area [Å2] | 15.110 |
| Thickness [Å] | 3.856 |
| Cu2I2 (2CuI-1) | |
|---|---|
| Heat of formation [eV/atom] | -0.17 |
| Energy above convex hull [eV/atom] | 0.00 |
| 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] | -0.00 |
| DVB [eV] | xx | yy | xy |
| Γ | -2.19 | -2.29 | 0.00 |
| M | -1.10 | -1.87 | 0.66 |
| K | -0.26 | -0.37 | 0.00 |
| kVBM | -2.19 | -2.29 | 0.00 |
| xx | yy | xy | |
| Band gap [eV] | 0.86 | 0.89 | -0.00 |
| DCB [eV] | xx | yy | xy |
| Γ | -1.33 | -1.40 | 0.00 |
| M | 0.87 | -1.50 | 2.01 |
| K | 2.74 | 2.62 | 0.00 |
| kCBM | -1.33 | -1.40 | 0.00 |
| Cij (N/m) | xx | yy | xy |
| xx | 38.10 | 16.09 | 0.00 |
| yy | 16.18 | 38.21 | 0.00 |
| xy | -0.00 | 0.00 | 23.44 |
| Stiffness tensor eigenvalues | |
| Eigenvalue 0 | 22.02 N/m |
| Eigenvalue 1 | 23.44 N/m |
| Eigenvalue 2 | 54.29 N/m |
| cij [e/Å] | xx | yy | xy |
| x | -0.00 | -0.00 | -0.00 |
| y | -0.00 | 0.00 | 0.00 |
| z | 0.00 | 0.00 | -0.00 |
| cijclamped [e/Å] | xx | yy | xy |
| x | 0.00 | 0.00 | -0.00 |
| y | -0.00 | 0.00 | -0.00 |
| z | 0.00 | 0.00 | 0.00 |
| Key values [eV] | |
|---|---|
| Band gap (PBE) | 1.787 |
| Direct band gap (PBE) | 1.787 |
| Valence band maximum wrt. vacuum (PBE) | -4.540 |
| Conduction band minimum wrt. vacuum (PBE) | -2.753 |
| Key values [eV] | |
|---|---|
| Band gap (HSE06) | 3.359 |
| Direct band gap (HSE06) | 3.359 |
| Valence band maximum wrt. vacuum (HSE06) | -5.793 |
| Conduction band minimum wrt. vacuum (HSE06) | -2.434 |
| Property (VBM) | Value |
|---|---|
| Min eff. mass | 0.49 m0 |
| Max eff. mass | 0.49 m0 |
| DOS eff. mass | 0.49 m0 |
| Crystal coordinates | [0.000, 0.000] |
| Warping parameter | -0.000 |
| Barrier height | > 84.9 meV |
| Distance to barrier | > 0.0173 Å-1 |
| Property (CBM) | Value |
|---|---|
| Min eff. mass | 0.35 m0 |
| Max eff. mass | 0.35 m0 |
| DOS eff. mass | 0.35 m0 |
| Crystal coordinates | [0.000, 0.000] |
| Warping parameter | 0.000 |
| Barrier height | > 122.9 meV |
| Distance to barrier | > 0.0173 Å-1 |
| ZIij | ux | uy | uz |
| Px | -1.08 | -0.00 | 0.00 |
| Py | -0.00 | -1.08 | -0.00 |
| Pz | 0.00 | 0.00 | -0.24 |
| ZCuij | ux | uy | uz |
| Px | 1.08 | 0.00 | -0.00 |
| Py | 0.00 | 1.08 | 0.00 |
| Pz | 0.00 | -0.00 | 0.24 |
| ZIij | ux | uy | uz |
| Px | -1.08 | -0.00 | 0.00 |
| Py | -0.00 | -1.08 | -0.00 |
| Pz | -0.00 | 0.00 | -0.24 |
| ZCuij | ux | uy | uz |
| Px | 1.08 | 0.00 | -0.00 |
| Py | 0.00 | 1.08 | 0.00 |
| Pz | 0.00 | -0.00 | 0.24 |
| Atom No. | Chemical symbol | Charges [|e|] |
|---|---|---|
| 0 | I | -0.30 |
| 1 | I | -0.30 |
| 2 | Cu | 0.30 |
| 3 | Cu | 0.30 |
| Properties | |
|---|---|
| Interband polarizability (x) [Å] | 2.601 |
| Interband polarizability (y) [Å] | 2.594 |
| Interband polarizability (z) [Å] | 0.462 |
| Plasma frequency (x) [eV Å0.5] | 0.000 |
| Plasma frequency (y) [eV Å0.5] | 0.000 |
| Static polarizability [Å] | |
|---|---|
| Phonons only (x) | 2.37 |
| Phonons only (y) | 2.37 |
| Phonons only (z) | 0.03 |
| Total (phonons + electrons) (x) | 4.97 |
| Total (phonons + electrons) (y) | 4.96 |
| Total (phonons + electrons) (z) | 0.49 |
| Element | Relations |
|---|---|
| xxz | xxz=xzx=yyz=yzy |
| yyy | yyy=-xxy=-yxx=-xyx |
| Others | 0=xxx=xyy=xyz=xzy=xzz=yxy=yxz=yyx=yzx=yzz=zxy=zxz= zyx=zyz=zzx=zzy |
| zxx | zxx=zyy |
| zzz |
| Mode | Frequency (1/cm) | Degeneracy |
|---|---|---|
| Mode 1 | 18.4 | 2 |
| Mode 2 | 0. | 3 |
| Mode 3 | 67.6 | 2 |
| Mode 4 | 92.3 | 1 |
| Mode 5 | 101.8 | 2 |
| Mode 6 | 149. | 1 |
| Mode 7 | 173.1 | 1 |
| Miscellaneous details | |
|---|---|
| Unique ID | 2CuI-1 |
| Number of atoms | 4 |
| Number of species | 2 |
| Formula | I2Cu2 |
| Reduced formula | ICu |
| Stoichiometry | AB |
| Unit cell area [Å2] | 15.110 |
| Original file-system folder | /home/niflheim2/cmr/C2DB-ASR/tree/AB/CuI/Cu2I2-ac7333c6ab94 |
| Old uid | Cu2I2-ac7333c6ab94 |
| Space group (bulk in AA-stacking) | P-3m1 |
| Space group number (bulk in AA-stacking) | 164 |
| Point group | -3m |
| Inversion symmetry | Yes |
| Layer group number | 72 |
| Layer group | p-3m1 |
| 2D Bravais type | Hexagonal (hp) |
| Thickness [Å] | 3.856 |
| Structure origin | original03-18 |
| Band gap (PBE) [eV] | 1.787 |
| Direct band gap (PBE) [eV] | 1.787 |
| gap_dir_nosoc | 2.043 |
| Vacuum level [eV] | 3.466 |
| Fermi level wrt. vacuum (PBE) [eV] | -3.646 |
| Valence band maximum wrt. vacuum (PBE) [eV] | -4.540 |
| Conduction band minimum wrt. vacuum (PBE) [eV] | -2.753 |
| minhessianeig | -0.000 |
| Miscellaneous details | |
|---|---|
| Dynamically stable | Yes |
| Band gap (HSE06) [eV] | 3.359 |
| Direct band gap (HSE06) [eV] | 3.359 |
| Fermi level wrt. vacuum (HSE) [eV] | -4.113 |
| Valence band maximum wrt. vacuum (HSE06) [eV] | -5.793 |
| Conduction band minimum wrt. vacuum (HSE06) [eV] | -2.434 |
| Interband polarizability (x) [Å] | 2.601 |
| Interband polarizability (y) [Å] | 2.594 |
| Interband polarizability (z) [Å] | 0.462 |
| Static polarizability (phonons) (x) [Å] | 2.368 |
| Static polarizability (phonons + electrons) (x) [Å] | 4.969 |
| Static polarizability (phonons) (y) [Å] | 2.367 |
| Static polarizability (phonons + electrons) (y) [Å] | 4.961 |
| Static polarizability (phonons) (z) [Å] | 0.025 |
| Static polarizability (phonons + electrons) (z) [Å] | 0.487 |
| Plasma frequency (x) [eV Å0.5] | 0.000 |
| Plasma frequency (y) [eV Å0.5] | 0.000 |
| Energy [eV] | -10.974 |
| ICSD id of parent bulk structure | ICSD 84217 |
| 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] | -0.166 |
