Structure info | |
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Layer group | p2/b11 |
Layer group number | 16 |
Structure origin | Lyngby22_LDP |
Stability | |
---|---|
Energy above convex hull [eV/atom] | 0.050 |
Heat of formation [eV/atom] | -0.079 |
Dynamically stable | No |
Basic properties | |
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Magnetic | No |
Band gap (PBE) [eV] | 0.124 |
Symmetries | |
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2D Bravais type | Rectangular (op) |
Layer group number | 16 |
Layer group | p2/b11 |
Space group number (bulk in AA-stacking) | 13 |
Space group (bulk in AA-stacking) | P2/c |
Point group | 2/m |
Inversion symmetry | Yes |
Structure data | |
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Formula | Cu4I8 |
Stoichiometry | AB2 |
Number of atoms | 12 |
Unit cell area [Å2] | 59.493 |
Thickness [Å] | 3.532 |
Cu4I8 (4CuI2-1) | |
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Heat of formation [eV/atom] | -0.08 |
Energy above convex hull [eV/atom] | 0.05 |
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] | -0.11 |
Cij (N/m) | xx | yy | xy |
xx | 6.00 | 6.04 | 0.08 |
yy | 5.80 | 20.22 | -0.04 |
xy | 0.00 | -0.00 | 11.67 |
Stiffness tensor eigenvalues | |
Eigenvalue 0 | 3.86 N/m |
Eigenvalue 1 | 11.67 N/m |
Eigenvalue 2 | 22.36 N/m |
Key values [eV] | |
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Band gap (PBE) | 0.124 |
Direct band gap (PBE) | 0.166 |
Valence band maximum wrt. vacuum (PBE) | -5.578 |
Conduction band minimum wrt. vacuum (PBE) | -5.454 |
Property (VBM) | Value |
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Min eff. mass | 2.45 m0 |
Max eff. mass | 3.12 m0 |
DOS eff. mass | 2.77 m0 |
Crystal coordinates | [0.000, 0.000] |
Warping parameter | -0.010 |
Barrier height | > 16.4 meV |
Distance to barrier | > 0.0181 Å-1 |
Property (CBM) | Value |
---|---|
Min eff. mass | 0.26 m0 |
Max eff. mass | 10.03 m0 |
DOS eff. mass | 1.63 m0 |
Crystal coordinates | [0.002, 0.386] |
Warping parameter | 0.014 |
Barrier height | > 8.1 meV |
Distance to barrier | > 0.0183 Å-1 |
Atom No. | Chemical symbol | Charges [|e|] |
---|---|---|
0 | I | -0.24 |
1 | I | -0.24 |
2 | I | -0.21 |
3 | I | -0.21 |
4 | I | -0.24 |
5 | I | -0.24 |
6 | I | -0.21 |
7 | I | -0.21 |
8 | Cu | 0.41 |
9 | Cu | 0.41 |
10 | Cu | 0.47 |
11 | Cu | 0.47 |
Miscellaneous details | |
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Unique ID | 4CuI2-1 |
Number of atoms | 12 |
Number of species | 2 |
Formula | Cu4I8 |
Reduced formula | CuI2 |
Stoichiometry | AB2 |
Unit cell area [Å2] | 59.493 |
Original file-system folder | /home/niflheim2/cmr/C2DB-ASR/tree_LDP/AB2/CuI2/Cu4I8-6308e01f5578 |
Old uid | Cu4I8-a87879c5883e |
Space group (bulk in AA-stacking) | P2/c |
Space group number (bulk in AA-stacking) | 13 |
Point group | 2/m |
Inversion symmetry | Yes |
Layer group number | 16 |
Layer group | p2/b11 |
2D Bravais type | Rectangular (op) |
Thickness [Å] | 3.532 |
Structure origin | Lyngby22_LDP |
Miscellaneous details | |
---|---|
Band gap (PBE) [eV] | 0.124 |
Direct band gap (PBE) [eV] | 0.166 |
gap_dir_nosoc | 0.000 |
Vacuum level [eV] | 1.754 |
Fermi level wrt. vacuum (PBE) [eV] | -5.516 |
Valence band maximum wrt. vacuum (PBE) [eV] | -5.578 |
Conduction band minimum wrt. vacuum (PBE) [eV] | -5.454 |
minhessianeig | -0.109 |
Dynamically stable | No |
Energy [eV] | -27.481 |
Magnetic | No |
Total magnetic moment [μB] | 0.000 |
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] | 0.050 |
Heat of formation [eV/atom] | -0.079 |