Structure info | |
---|---|
Layer group | p-31m |
Layer group number | 71 |
Structure origin | Wang23 |
Stability | |
---|---|
Energy above convex hull [eV/atom] | 0.036 |
Heat of formation [eV/atom] | -0.149 |
Dynamically stable | Yes |
Basic properties | |
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Magnetic | No |
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 | Ag2Cu2I6 |
Stoichiometry | ABC3 |
Number of atoms | 10 |
Unit cell area [Å2] | 46.206 |
Thickness [Å] | 3.597 |
Ag2Cu2I6 (2AgCuI3-1) | |
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Heat of formation [eV/atom] | -0.15 |
Energy above convex hull [eV/atom] | 0.04 |
Monolayers from C2DB | |
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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] | -0.00 |
Cij (N/m) | xx | yy | xy |
xx | 20.28 | 11.84 | -0.01 |
yy | 11.88 | 19.88 | -0.01 |
xy | 0.00 | -0.00 | 10.32 |
Stiffness tensor eigenvalues | |
Eigenvalue 0 | 8.22 N/m |
Eigenvalue 1 | 10.32 N/m |
Eigenvalue 2 | 31.94 N/m |
Key values [eV] | |
---|---|
Band gap (PBE) | 0.000 |
Direct band gap (PBE) | 0.000 |
Fermi level wrt. vacuum (PBE) | -5.753 |
Atom No. | Chemical symbol | Charges [|e|] |
---|---|---|
0 | I | -0.24 |
1 | I | -0.24 |
2 | I | -0.24 |
3 | I | -0.24 |
4 | I | -0.24 |
5 | I | -0.24 |
6 | Cu | 0.37 |
7 | Cu | 0.37 |
8 | Ag | 0.35 |
9 | Ag | 0.35 |
Miscellaneous details | |
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Unique ID | 2AgCuI3-1 |
Number of atoms | 10 |
Number of species | 3 |
Formula | Ag2Cu2I6 |
Reduced formula | AgCuI3 |
Stoichiometry | ABC3 |
Unit cell area [Å2] | 46.206 |
Original file-system folder | /home/niflheim2/cmr/C2DB-ASR/tree_Wang23/ABC3/AgCuI3/Ag2Cu2I6-ec83df20ee42 |
Old uid | Ag2Cu2I6-e4bb43021564 |
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] | 3.597 |
Miscellaneous details | |
---|---|
Structure origin | Wang23 |
Band gap (PBE) [eV] | 0.000 |
Direct band gap (PBE) [eV] | 0.000 |
gap_dir_nosoc | 0.000 |
Vacuum level [eV] | 3.378 |
Fermi level wrt. vacuum (PBE) [eV] | -5.753 |
minhessianeig | -0.000 |
Dynamically stable | Yes |
Energy [eV] | -23.396 |
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] | 0.036 |
Heat of formation [eV/atom] | -0.149 |