Structure info | |
---|---|
Layer group | p1 |
Layer group number | 1 |
Stability | |
---|---|
Energy above convex hull [eV/atom] | 0.064 |
Heat of formation [eV/atom] | -0.175 |
Dynamically stable | Unknown |
Basic properties | |
---|---|
Magnetic | No |
Band gap (PBE) [eV] | 0.000 |
Symmetries | |
---|---|
2D Bravais type | Oblique (mp) |
Layer group number | 1 |
Layer group | p1 |
Space group number (bulk in AA-stacking) | 1 |
Space group (bulk in AA-stacking) | P1 |
Point group | 1 |
Inversion symmetry | No |
Structure data | |
---|---|
Formula | I12Ag15 |
Stoichiometry | A4B5 |
Number of atoms | 27 |
Unit cell area [Å2] | 52.054 |
Thickness [Å] | 14.784 |
I12Ag15 (3I4Ag5-1) | |
---|---|
Heat of formation [eV/atom] | -0.17 |
Energy above convex hull [eV/atom] | 0.06 |
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 |
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 |
Ag6I12 (6AgI2-1) | -0.16 eV/atom |
Ag3I5 (1Ag3I5-1) | -0.14 eV/atom |
Ag2I6 (2AgI3-1) | -0.13 eV/atom |
Ag4I8 (4AgI2-1) | -0.12 eV/atom |
Ag2I4 (2AgI2-1) | -0.12 eV/atom |
Ag2I6 (2AgI3-2) | -0.11 eV/atom |
Ag4I8 (4AgI2-2) | -0.10 eV/atom |
Ag4I12 (4AgI3-1) | -0.09 eV/atom |
Ag2I4 (2AgI2-2) | -0.08 eV/atom |
AgI3 (1AgI3-1) | -0.07 eV/atom |
AgI2 (1AgI2-1) | -0.06 eV/atom |
AgI2 (1AgI2-2) | -0.06 eV/atom |
AgI2 (1AgI2-3) | 0.03 eV/atom |
Ag2I6 (2AgI3-3) | 0.07 eV/atom |
Ag2I6 (2AgI3-4) | 0.07 eV/atom |
Ag2 (2Ag-1) | 0.31 eV/atom |
Key values [eV] | |
---|---|
Band gap (PBE) | 0.000 |
Direct band gap (PBE) | 0.000 |
Fermi level wrt. vacuum (PBE) | -5.107 |
Miscellaneous details | |
---|---|
Unique ID | 3I4Ag5-1 |
Number of atoms | 27 |
Number of species | 2 |
Formula | I12Ag15 |
Reduced formula | I4Ag5 |
Stoichiometry | A4B5 |
Unit cell area [Å2] | 52.054 |
Original file-system folder | /home/niflheim2/cmr/C2DB-ASR/tree_intercalated/A4B5/I4Ag5/I12Ag15-3d53b0f18954 |
Old uid | I12Ag15-82a3504c53b8 |
Space group (bulk in AA-stacking) | P1 |
Space group number (bulk in AA-stacking) | 1 |
Point group | 1 |
Inversion symmetry | No |
Layer group number | 1 |
Layer group | p1 |
2D Bravais type | Oblique (mp) |
Miscellaneous details | |
---|---|
Thickness [Å] | 14.784 |
Band gap (PBE) [eV] | 0.000 |
Direct band gap (PBE) [eV] | 0.000 |
gap_dir_nosoc | 0.000 |
Vacuum level [eV] | 5.249 |
Fermi level wrt. vacuum (PBE) [eV] | -5.107 |
Dynamically stable | Unknown |
Energy [eV] | -65.055 |
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] | 0.064 |
Heat of formation [eV/atom] | -0.175 |