| Structure info | |
|---|---|
| Layer group | p1 |
| Layer group number | 1 |
| Structure origin | Wang23 |
| Stability | |
|---|---|
| Energy above convex hull [eV/atom] | 0.042 |
| Heat of formation [eV/atom] | -0.189 |
| Dynamically stable | Yes |
| Basic properties | |
|---|---|
| Magnetic | No |
| Band gap (PBE) [eV] | 1.344 |
| Band gap (HSE06) [eV] | 2.289 |
| 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 | Ag6I8 |
| Stoichiometry | A3B4 |
| Number of atoms | 14 |
| Unit cell area [Å2] | 76.889 |
| Thickness [Å] | 6.820 |
| Ag6I8 (2Ag3I4-1) | |
|---|---|
| Heat of formation [eV/atom] | -0.19 |
| Energy above convex hull [eV/atom] | 0.04 |
| Monolayers from C2DB | |
|---|---|
| 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 |
| Minimum eigenvalue of Hessian [eV/Ų] | -0.00 |
| Cij (N/m) | xx | yy | xy |
| xx | 3.86 | 1.88 | 0.84 |
| yy | 1.95 | 6.92 | -0.95 |
| xy | 0.45 | -1.18 | 6.31 |
| Stiffness tensor eigenvalues | |
| Eigenvalue 0 | 2.64 N/m |
| Eigenvalue 1 | 6.34 N/m |
| Eigenvalue 2 | 8.10 N/m |
| cij [e/Å] | xx | yy | xy |
| x | -0.07 | -0.10 | 0.01 |
| y | 0.02 | 0.01 | 0.01 |
| z | 0.00 | -0.00 | 0.00 |
| cijclamped [e/Å] | xx | yy | xy |
| x | 0.04 | -0.01 | -0.01 |
| y | 0.01 | -0.00 | -0.01 |
| z | 0.01 | -0.00 | -0.00 |
| Key values [eV] | |
|---|---|
| Band gap (PBE) | 1.344 |
| Direct band gap (PBE) | 1.346 |
| Valence band maximum wrt. vacuum (PBE) | -5.746 |
| Conduction band minimum wrt. vacuum (PBE) | -4.402 |
| Key values [eV] | |
|---|---|
| Band gap (HSE06) | 2.289 |
| Direct band gap (HSE06) | 2.293 |
| Valence band maximum wrt. vacuum (HSE06) | -6.530 |
| Conduction band minimum wrt. vacuum (HSE06) | -4.241 |
| ZIij | ux | uy | uz |
| Px | -0.98 | -0.05 | -0.03 |
| Py | -0.02 | -1.26 | 0.03 |
| Pz | -0.00 | -0.00 | -0.21 |
| ZIij | ux | uy | uz |
| Px | -1.02 | 0.19 | -0.06 |
| Py | 0.11 | -1.15 | 0.04 |
| Pz | -0.03 | 0.02 | -0.10 |
| ZIij | ux | uy | uz |
| Px | 2.57 | 1.48 | 1.32 |
| Py | 1.29 | 0.40 | 0.60 |
| Pz | 0.66 | 0.34 | 0.10 |
| ZIij | ux | uy | uz |
| Px | -1.41 | -0.03 | -0.28 |
| Py | -0.18 | -0.88 | -0.39 |
| Pz | -0.22 | -0.19 | -0.27 |
| ZAgij | ux | uy | uz |
| Px | 0.77 | 0.14 | -0.02 |
| Py | 0.01 | 0.96 | -0.42 |
| Pz | -0.01 | -0.10 | 0.27 |
| ZAgij | ux | uy | uz |
| Px | 0.93 | -0.70 | -0.64 |
| Py | -0.11 | 0.93 | -0.37 |
| Pz | -0.09 | -0.05 | 0.33 |
| ZAgij | ux | uy | uz |
| Px | 1.23 | 0.02 | -0.28 |
| Py | 0.10 | 1.24 | 0.41 |
| Pz | -0.01 | 0.08 | 0.19 |
| ZIij | ux | uy | uz |
| Px | -1.23 | -0.26 | 0.20 |
| Py | -0.16 | -0.92 | 0.08 |
| Pz | 0.02 | -0.00 | -0.19 |
| ZIij | ux | uy | uz |
| Px | -0.74 | -0.09 | -0.09 |
| Py | 0.02 | -0.64 | -0.19 |
| Pz | 0.01 | -0.04 | -0.44 |
| ZIij | ux | uy | uz |
| Px | -1.56 | 0.04 | -0.01 |
| Py | 0.03 | -1.39 | 0.21 |
| Pz | -0.03 | 0.00 | -0.17 |
| ZIij | ux | uy | uz |
| Px | -2.13 | -0.68 | -0.31 |
| Py | -0.76 | -0.64 | -0.25 |
| Pz | -0.34 | -0.18 | -0.31 |
| ZAgij | ux | uy | uz |
| Px | 1.28 | -0.09 | -0.24 |
| Py | -0.10 | 1.01 | -0.12 |
| Pz | -0.03 | 0.04 | 0.32 |
| ZAgij | ux | uy | uz |
| Px | 1.22 | -0.04 | 0.15 |
| Py | -0.07 | 0.93 | 0.07 |
| Pz | 0.01 | 0.03 | 0.40 |
| ZAgij | ux | uy | uz |
| Px | 1.08 | 0.09 | 0.29 |
| Py | -0.17 | 1.40 | 0.29 |
| Pz | 0.05 | 0.05 | 0.08 |
| Miscellaneous details | |
|---|---|
| Unique ID | 2Ag3I4-1 |
| Number of atoms | 14 |
| Number of species | 2 |
| Formula | Ag6I8 |
| Reduced formula | Ag3I4 |
| Stoichiometry | A3B4 |
| Unit cell area [Å2] | 76.889 |
| Original file-system folder | /home/niflheim2/cmr/C2DB-ASR/tree_Wang23/A3B4/Ag3I4/Ag6I8-cc4fda55b706 |
| Old uid | Ag6I8-62ac4886d70e |
| 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) |
| Thickness [Å] | 6.820 |
| Structure origin | Wang23 |
| Band gap (PBE) [eV] | 1.344 |
| Direct band gap (PBE) [eV] | 1.346 |
| Miscellaneous details | |
|---|---|
| gap_dir_nosoc | 1.402 |
| Vacuum level [eV] | 2.463 |
| Fermi level wrt. vacuum (PBE) [eV] | -5.074 |
| Valence band maximum wrt. vacuum (PBE) [eV] | -5.746 |
| Conduction band minimum wrt. vacuum (PBE) [eV] | -4.402 |
| minhessianeig | -0.000 |
| Dynamically stable | Yes |
| Band gap (HSE06) [eV] | 2.289 |
| Direct band gap (HSE06) [eV] | 2.293 |
| Fermi level wrt. vacuum (HSE) [eV] | -5.386 |
| Valence band maximum wrt. vacuum (HSE06) [eV] | -6.530 |
| Conduction band minimum wrt. vacuum (HSE06) [eV] | -4.241 |
| Energy [eV] | -31.508 |
| 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] | 0.042 |
| Heat of formation [eV/atom] | -0.189 |