Structure info | |
---|---|
Layer group | p4/nmm |
Layer group number | 64 |
Structure origin | original03-18 |
COD id of parent bulk structure | COD 9013924 |
Stability | |
---|---|
Energy above convex hull [eV/atom] | 0.008 |
Heat of formation [eV/atom] | -0.158 |
Dynamically stable | No |
Basic properties | |
---|---|
Magnetic | No |
Band gap (PBE) [eV] | 1.865 |
Band gap (HSE06) [eV] | 3.552 |
Band gap (G₀W₀) [eV] | 3.504 |
Symmetries | |
---|---|
2D Bravais type | Square (tp) |
Layer group number | 64 |
Layer group | p4/nmm |
Space group number (bulk in AA-stacking) | 129 |
Space group (bulk in AA-stacking) | P4/nmm |
Point group | 4/mmm |
Inversion symmetry | Yes |
Structure data | |
---|---|
Formula | Cu2I2 |
Stoichiometry | AB |
Number of atoms | 4 |
Unit cell area [Å2] | 16.933 |
Thickness [Å] | 3.441 |
Cu2I2 (2CuI-2) | |
---|---|
Heat of formation [eV/atom] | -0.16 |
Energy above convex hull [eV/atom] | 0.01 |
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] | -0.19 |
Cij (N/m) | xx | yy | xy |
xx | 32.66 | -0.79 | -0.00 |
yy | -1.59 | 32.91 | -0.00 |
xy | 0.00 | 0.00 | -3.28 |
Stiffness tensor eigenvalues | |
Eigenvalue 0 | -3.28 N/m |
Eigenvalue 1 | 31.66 N/m |
Eigenvalue 2 | 33.91 N/m |
Key values [eV] | |
---|---|
Band gap (PBE) | 1.865 |
Direct band gap (PBE) | 1.865 |
Valence band maximum wrt. vacuum (PBE) | -4.570 |
Conduction band minimum wrt. vacuum (PBE) | -2.705 |
Key values [eV] | |
---|---|
Band gap (HSE06) | 3.552 |
Direct band gap (HSE06) | 3.552 |
Valence band maximum wrt. vacuum (HSE06) | -5.924 |
Conduction band minimum wrt. vacuum (HSE06) | -2.372 |
Key values [eV] | |
---|---|
Band gap (G₀W₀) | 3.504 |
Direct band gap (G₀W₀) | 3.504 |
Valence band maximum wrt. vacuum (G₀W₀) | -5.626 |
Conduction band minimum wrt. vacuum (G₀W₀) | -2.122 |
Property (VBM) | Value |
---|---|
Min eff. mass | 0.58 m0 |
Max eff. mass | 0.59 m0 |
DOS eff. mass | 0.58 m0 |
Crystal coordinates | [0.000, -0.000] |
Warping parameter | -0.008 |
Barrier height | > 47.6 meV |
Distance to barrier | > 0.0152 Å-1 |
Property (CBM) | Value |
---|---|
Min eff. mass | 0.30 m0 |
Max eff. mass | 0.31 m0 |
DOS eff. mass | 0.30 m0 |
Crystal coordinates | [-0.000, 0.000] |
Warping parameter | 0.003 |
Barrier height | > 93.3 meV |
Distance to barrier | > 0.0152 Å-1 |
Atom No. | Chemical symbol | Charges [|e|] |
---|---|---|
0 | I | -0.32 |
1 | I | -0.32 |
2 | Cu | 0.32 |
3 | Cu | 0.32 |
Properties | |
---|---|
Interband polarizability (x) [Å] | 2.253 |
Interband polarizability (y) [Å] | 2.253 |
Interband polarizability (z) [Å] | 0.421 |
Plasma frequency (x) [eV Å0.5] | 0.000 |
Plasma frequency (y) [eV Å0.5] | 0.000 |
Exciton binding energy (BSE) [eV] | 0.92 |
Miscellaneous details | |
---|---|
Unique ID | 2CuI-2 |
Number of atoms | 4 |
Number of species | 2 |
Formula | Cu2I2 |
Reduced formula | CuI |
Stoichiometry | AB |
Unit cell area [Å2] | 16.933 |
Original file-system folder | /home/niflheim2/cmr/C2DB-ASR/tree/AB/CuI/Cu2I2-48470661aab1 |
Old uid | Cu2I2-48470661aab1 |
Space group (bulk in AA-stacking) | P4/nmm |
Space group number (bulk in AA-stacking) | 129 |
Point group | 4/mmm |
Inversion symmetry | Yes |
Layer group number | 64 |
Layer group | p4/nmm |
2D Bravais type | Square (tp) |
Thickness [Å] | 3.441 |
Structure origin | original03-18 |
Band gap (PBE) [eV] | 1.865 |
Direct band gap (PBE) [eV] | 1.865 |
gap_dir_nosoc | 2.077 |
Vacuum level [eV] | 3.114 |
Fermi level wrt. vacuum (PBE) [eV] | -3.637 |
Valence band maximum wrt. vacuum (PBE) [eV] | -4.570 |
Conduction band minimum wrt. vacuum (PBE) [eV] | -2.705 |
minhessianeig | -0.192 |
Miscellaneous details | |
---|---|
Dynamically stable | No |
Band gap (HSE06) [eV] | 3.552 |
Direct band gap (HSE06) [eV] | 3.552 |
Fermi level wrt. vacuum (HSE) [eV] | -4.148 |
Valence band maximum wrt. vacuum (HSE06) [eV] | -5.924 |
Conduction band minimum wrt. vacuum (HSE06) [eV] | -2.372 |
Band gap (G₀W₀) [eV] | 3.504 |
Direct band gap (G₀W₀) [eV] | 3.504 |
Fermi level wrt. vacuum (G₀W₀) [eV] | -3.874 |
Valence band maximum wrt. vacuum (G₀W₀) [eV] | -5.626 |
Conduction band minimum wrt. vacuum (G₀W₀) [eV] | -2.122 |
E_B | 0.916 |
Interband polarizability (x) [Å] | 2.253 |
Interband polarizability (y) [Å] | 2.253 |
Interband polarizability (z) [Å] | 0.421 |
Plasma frequency (x) [eV Å0.5] | 0.000 |
Plasma frequency (y) [eV Å0.5] | 0.000 |
Energy [eV] | -10.940 |
COD id of parent bulk structure | COD 9013924 |
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] | 0.008 |
Heat of formation [eV/atom] | -0.158 |