| Structure info | |
|---|---|
| Layer group | pmmn |
| Layer group number | 46 |
| Structure origin | original03-18 |
| Stability | |
|---|---|
| Energy above convex hull [eV/atom] | 0.000 |
| Heat of formation [eV/atom] | -1.385 |
| Dynamically stable | Yes |
| Basic properties | |
|---|---|
| Magnetic | No |
| Band gap (PBE) [eV] | 0.000 |
| Symmetries | |
|---|---|
| 2D Bravais type | Rectangular (op) |
| Layer group number | 46 |
| Layer group | pmmn |
| Space group number (bulk in AA-stacking) | 59 |
| Space group (bulk in AA-stacking) | Pmmn |
| Point group | mmm |
| Inversion symmetry | Yes |
| Structure data | |
|---|---|
| Formula | I2S2Zr2 |
| Stoichiometry | ABC |
| Number of atoms | 6 |
| Unit cell area [Å2] | 19.550 |
| Thickness [Å] | 6.048 |
| I2S2Zr2 (2ISZr-1) | |
|---|---|
| Heat of formation [eV/atom] | -1.38 |
| Energy above convex hull [eV/atom] | 0.00 |
| Monolayers from C2DB | |
|---|---|
| ZrS2 (1ZrS2-1) | -1.59 eV/atom |
| Zr2S4 (2ZrS2-1) | -1.52 eV/atom |
| Zr2S4 (2ZrS2-2) | -1.40 eV/atom |
| ZrS2 (1ZrS2-2) | -1.40 eV/atom |
| I2S2Zr2, (2ISZr-1) | -1.38 eV/atom |
| ZrS2 (1ZrS2-3) | -1.28 eV/atom |
| IZr2S3 (1IZr2S3-1) | -1.27 eV/atom |
| Zr2S6 (2ZrS3-1) | -1.25 eV/atom |
| I4S4Zr4 (4ISZr-1) | -1.24 eV/atom |
| S2Zr3 (1S2Zr3-1) | -1.24 eV/atom |
| S2Zr2 (2SZr-1) | -1.15 eV/atom |
| S2Zr2 (2SZr-2) | -1.03 eV/atom |
| Zr2I4S4 (2ZrI2S2-1) | -1.00 eV/atom |
| S2Zr2 (2SZr-3) | -0.96 eV/atom |
| SI2Zr2 (1SI2Zr2-1) | -0.94 eV/atom |
| S2Zr2 (2SZr-4) | -0.93 eV/atom |
| S2Zr2 (2SZr-5) | -0.91 eV/atom |
| Zr2I4 (2ZrI2-1) | -0.91 eV/atom |
| Zr2I6 (2ZrI3-1) | -0.90 eV/atom |
| ZrI2 (1ZrI2-1) | -0.88 eV/atom |
| Zr2I6 (2ZrI3-2) | -0.86 eV/atom |
| ZrI2 (1ZrI2-2) | -0.77 eV/atom |
| Zr2S10 (2ZrS5-1) | -0.70 eV/atom |
| I2Zr2 (2IZr-1) | -0.54 eV/atom |
| ZrI2 (1ZrI2-3) | -0.42 eV/atom |
| I2Zr2 (2IZr-2) | -0.39 eV/atom |
| I2Zr2 (2IZr-3) | -0.09 eV/atom |
| S2 (2S-1) | 0.45 eV/atom |
| S2 (2S-2) | 0.62 eV/atom |
| Minimum eigenvalue of Hessian [eV/Ų] | -0.00 |
| Cij (N/m) | xx | yy | xy |
| xx | 147.27 | 2.78 | 0.00 |
| yy | 3.80 | 65.78 | -0.00 |
| xy | 0.00 | 0.00 | 38.47 |
| Stiffness tensor eigenvalues | |
| Eigenvalue 0 | 38.47 N/m |
| Eigenvalue 1 | 65.65 N/m |
| Eigenvalue 2 | 147.40 N/m |
| Key values [eV] | |
|---|---|
| Band gap (PBE) | 0.000 |
| Direct band gap (PBE) | 0.000 |
| Fermi level wrt. vacuum (PBE) | -4.731 |
| Atom No. | Chemical symbol | Charges [|e|] |
|---|---|---|
| 0 | Zr | 1.75 |
| 1 | Zr | 1.75 |
| 2 | S | -1.24 |
| 3 | S | -1.24 |
| 4 | I | -0.50 |
| 5 | I | -0.50 |
| Properties | |
|---|---|
| Interband polarizability (x) [Å] | 4.807 |
| Interband polarizability (y) [Å] | 9.754 |
| Interband polarizability (z) [Å] | 0.563 |
| Plasma frequency (x) [eV Å0.5] | 5.611 |
| Plasma frequency (y) [eV Å0.5] | 10.526 |
| Mode | Frequency (1/cm) | Degeneracy |
|---|---|---|
| Mode 1 | 0. | 3 |
| Mode 2 | 49.6 | 1 |
| Mode 3 | 70.2 | 1 |
| Mode 4 | 73.8 | 1 |
| Mode 5 | 87.7 | 1 |
| Mode 6 | 112.9 | 1 |
| Mode 7 | 117. | 1 |
| Mode 8 | 119.1 | 1 |
| Mode 9 | 169. | 1 |
| Mode 10 | 187.3 | 1 |
| Mode 11 | 266. | 1 |
| Mode 12 | 274.7 | 1 |
| Mode 13 | 279.2 | 1 |
| Mode 14 | 293.2 | 1 |
| Mode 15 | 350.3 | 1 |
| Mode 16 | 366.5 | 1 |
| Miscellaneous details | |
|---|---|
| Unique ID | 2ISZr-1 |
| Number of atoms | 6 |
| Number of species | 3 |
| Formula | I2S2Zr2 |
| Reduced formula | ISZr |
| Stoichiometry | ABC |
| Unit cell area [Å2] | 19.550 |
| Original file-system folder | /home/niflheim2/cmr/C2DB-ASR/tree/ABC/ISZr/I2S2Zr2-c9660315a340 |
| Old uid | I2S2Zr2-c9660315a340 |
| Space group (bulk in AA-stacking) | Pmmn |
| Space group number (bulk in AA-stacking) | 59 |
| Point group | mmm |
| Inversion symmetry | Yes |
| Layer group number | 46 |
| Layer group | pmmn |
| 2D Bravais type | Rectangular (op) |
| Thickness [Å] | 6.048 |
| Structure origin | original03-18 |
| Band gap (PBE) [eV] | 0.000 |
| Miscellaneous details | |
|---|---|
| Direct band gap (PBE) [eV] | 0.000 |
| gap_dir_nosoc | 0.000 |
| Vacuum level [eV] | 4.313 |
| Fermi level wrt. vacuum (PBE) [eV] | -4.731 |
| minhessianeig | -0.000 |
| Dynamically stable | Yes |
| Interband polarizability (x) [Å] | 4.807 |
| Interband polarizability (y) [Å] | 9.754 |
| Interband polarizability (z) [Å] | 0.563 |
| Plasma frequency (x) [eV Å0.5] | 5.611 |
| Plasma frequency (y) [eV Å0.5] | 10.526 |
| Energy [eV] | -34.226 |
| 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] | 0.000 |
| Heat of formation [eV/atom] | -1.385 |
