| Structure info | |
|---|---|
| Layer group | p11a |
| Layer group number | 5 |
| Structure origin | original03-18 |
| Stability | |
|---|---|
| Energy above convex hull [eV/atom] | 0.140 |
| Heat of formation [eV/atom] | -1.245 |
| Dynamically stable | Yes |
| Basic properties | |
|---|---|
| Magnetic | Yes |
| Band gap (PBE) [eV] | 0.000 |
| Symmetries | |
|---|---|
| 2D Bravais type | Oblique (mp) |
| Layer group number | 5 |
| Layer group | p11a |
| Space group number (bulk in AA-stacking) | 7 |
| Space group (bulk in AA-stacking) | Pc |
| Point group | m |
| Inversion symmetry | No |
| Structure data | |
|---|---|
| Formula | I4S4Zr4 |
| Stoichiometry | ABC |
| Number of atoms | 12 |
| Unit cell area [Å2] | 47.333 |
| Thickness [Å] | 4.232 |
| I4S4Zr4 (4ISZr-1) | |
|---|---|
| Heat of formation [eV/atom] | -1.24 |
| Energy above convex hull [eV/atom] | 0.14 |
| 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 | 65.22 | 26.30 | -0.64 |
| yy | 26.87 | 69.27 | 6.99 |
| xy | -0.18 | 8.67 | 45.28 |
| Stiffness tensor eigenvalues | |
| Eigenvalue 0 | 36.69 N/m |
| Eigenvalue 1 | 48.58 N/m |
| Eigenvalue 2 | 94.51 N/m |
| Property | Value |
|---|---|
| Total magnetic moment [μB] | 2.871 |
| Magnetic anisotropy energy, xz [meV/unit cell] | 2.779 |
| Magnetic anisotropy energy, yz [meV/unit cell] | 2.796 |
| Atom index | Atom type | Local spin magnetic moment (μB) | Local orbital magnetic moment (μB) |
|---|---|---|---|
| 0 | Zr | 0.373 | -0.005 |
| 1 | S | 0.014 | 0.000 |
| 2 | I | -0.004 | -0.000 |
| 3 | Zr | 0.373 | -0.005 |
| 4 | I | -0.004 | -0.000 |
| 5 | S | 0.014 | 0.000 |
| 6 | Zr | 0.373 | -0.005 |
| 7 | I | -0.004 | -0.000 |
| 8 | S | 0.014 | 0.000 |
| 9 | Zr | 0.373 | -0.005 |
| 10 | S | 0.014 | 0.000 |
| 11 | I | -0.004 | -0.000 |
| Property | Value |
|---|---|
| Half-metal gap (PBE) [eV] | 0.000 |
| halfmetal_gap_dir | 0.000 |
| Key values [eV] | |
|---|---|
| Band gap (PBE) | 0.000 |
| Direct band gap (PBE) | 0.000 |
| Fermi level wrt. vacuum (PBE) | -4.292 |
| Atom No. | Chemical symbol | Charges [|e|] |
|---|---|---|
| 0 | Zr | 1.66 |
| 1 | S | -1.15 |
| 2 | I | -0.51 |
| 3 | Zr | 1.66 |
| 4 | I | -0.51 |
| 5 | S | -1.15 |
| 6 | Zr | 1.66 |
| 7 | I | -0.51 |
| 8 | S | -1.15 |
| 9 | Zr | 1.66 |
| 10 | S | -1.15 |
| 11 | I | -0.51 |
| Properties | |
|---|---|
| Interband polarizability (x) [Å] | 4.449 |
| Interband polarizability (y) [Å] | 4.414 |
| Interband polarizability (z) [Å] | 0.440 |
| Plasma frequency (x) [eV Å0.5] | 3.102 |
| Plasma frequency (y) [eV Å0.5] | 3.480 |
| Miscellaneous details | |
|---|---|
| Unique ID | 4ISZr-1 |
| Number of atoms | 12 |
| Number of species | 3 |
| Formula | I4S4Zr4 |
| Reduced formula | ISZr |
| Stoichiometry | ABC |
| Unit cell area [Å2] | 47.333 |
| Original file-system folder | /home/niflheim2/cmr/C2DB-ASR/tree/ABC/ISZr/I4S4Zr4-f23dc91afcd3 |
| Old uid | I4S4Zr4-f23dc91afcd3 |
| Space group (bulk in AA-stacking) | Pc |
| Space group number (bulk in AA-stacking) | 7 |
| Point group | m |
| Inversion symmetry | No |
| Layer group number | 5 |
| Layer group | p11a |
| 2D Bravais type | Oblique (mp) |
| Thickness [Å] | 4.232 |
| Structure origin | original03-18 |
| Band gap (PBE) [eV] | 0.000 |
| Direct band gap (PBE) [eV] | 0.000 |
| Miscellaneous details | |
|---|---|
| gap_dir_nosoc | 0.000 |
| Vacuum level [eV] | 3.865 |
| Fermi level wrt. vacuum (PBE) [eV] | -4.292 |
| minhessianeig | -0.000 |
| Dynamically stable | Yes |
| Interband polarizability (x) [Å] | 4.449 |
| Interband polarizability (y) [Å] | 4.414 |
| Interband polarizability (z) [Å] | 0.440 |
| Plasma frequency (x) [eV Å0.5] | 3.102 |
| Plasma frequency (y) [eV Å0.5] | 3.480 |
| Energy [eV] | -66.773 |
| Magnetic | Yes |
| Total magnetic moment [μB] | 2.871 |
| Spin axis | y |
| Magnetic anisotropy energy, xz [meV/unit cell] | 2.779 |
| Magnetic anisotropy energy, yz [meV/unit cell] | 2.796 |
| Half-metal gap (PBE) [eV] | 0.000 |
| halfmetal_gap_dir | 0.000 |
| Energy above convex hull [eV/atom] | 0.140 |
| Heat of formation [eV/atom] | -1.245 |
