| Structure info | |
|---|---|
| Layer group | pm2_1n |
| Layer group number | 32 |
| Structure origin | original03-18 |
| Stability | |
|---|---|
| Energy above convex hull [eV/atom] | 0.141 |
| Heat of formation [eV/atom] | -1.451 |
| Dynamically stable | Yes |
| Basic properties | |
|---|---|
| Magnetic | Yes |
| Out-of-plane dipole [e Å/unit cell] | 0.000 |
| Band gap (PBE) [eV] | 0.000 |
| Symmetries | |
|---|---|
| 2D Bravais type | Rectangular (op) |
| Layer group number | 32 |
| Layer group | pm2_1n |
| Space group number (bulk in AA-stacking) | 31 |
| Space group (bulk in AA-stacking) | Pmn2_1 |
| Point group | mm2 |
| Inversion symmetry | No |
| Structure data | |
|---|---|
| Formula | Zr4Br4S4 |
| Stoichiometry | ABC |
| Number of atoms | 12 |
| Unit cell area [Å2] | 44.830 |
| Thickness [Å] | 3.782 |
| Br4S4Zr4 (4BrSZr-1) | |
|---|---|
| Heat of formation [eV/atom] | -1.45 |
| Energy above convex hull [eV/atom] | 0.14 |
| Monolayers from C2DB | |
|---|---|
| Zr2Br2S2 (2BrSZr-1) | -1.59 eV/atom |
| ZrS2 (1ZrS2-1) | -1.59 eV/atom |
| Zr2S4 (2ZrS2-1) | -1.52 eV/atom |
| Zr4Br4S4, (4BrSZr-1) | -1.45 eV/atom |
| Zr2Br2S (1SBr2Zr2-1) | -1.42 eV/atom |
| Zr2S4 (2ZrS2-2) | -1.40 eV/atom |
| Zr2Br2S3 (1Br2Zr2S3-1) | -1.40 eV/atom |
| ZrS2 (1ZrS2-2) | -1.40 eV/atom |
| Zr2Br6 (2ZrBr3-1) | -1.36 eV/atom |
| Zr2Br4 (2ZrBr2-1) | -1.34 eV/atom |
| ZrBr2 (1ZrBr2-1) | -1.34 eV/atom |
| Zr2Br6 (2ZrBr3-2) | -1.33 eV/atom |
| ZrS2 (1ZrS2-3) | -1.28 eV/atom |
| Zr2S6 (2ZrS3-1) | -1.25 eV/atom |
| Zr3S2 (1S2Zr3-1) | -1.24 eV/atom |
| Zr2Br4S4 (2ZrBr2S2-1) | -1.24 eV/atom |
| ZrBr2 (1ZrBr2-2) | -1.23 eV/atom |
| Zr2S2 (2SZr-1) | -1.15 eV/atom |
| Zr2Br2 (2BrZr-1) | -1.04 eV/atom |
| Zr2S2 (2SZr-2) | -1.03 eV/atom |
| Zr2Br2 (2BrZr-2) | -0.97 eV/atom |
| Zr2S2 (2SZr-3) | -0.96 eV/atom |
| Zr2S2 (2SZr-4) | -0.93 eV/atom |
| Zr2S2 (2SZr-5) | -0.91 eV/atom |
| Zr18Br16 (2Br8Zr9-1) | -0.88 eV/atom |
| ZrBr2 (1ZrBr2-3) | -0.88 eV/atom |
| Zr13Br12 (1Br12Zr13-1) | -0.81 eV/atom |
| Zr2S10 (2ZrS5-1) | -0.70 eV/atom |
| Zr2Br2 (2BrZr-3) | -0.58 eV/atom |
| Zr2Br2 (2BrZr-4) | -0.34 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 | 70.18 | 28.75 | -2.18 |
| yy | 29.34 | 70.56 | 3.36 |
| xy | -2.20 | 4.66 | 45.77 |
| Stiffness tensor eigenvalues | |
| Eigenvalue 0 | 38.65 N/m |
| Eigenvalue 1 | 48.42 N/m |
| Eigenvalue 2 | 99.45 N/m |
| Properties [eV] | |
|---|---|
| Band gap | 0.000 |
| Direct band gap | 0.000 |
| Vacuum level shift | 0.000 |
| Fermi level wrt. vacuum | -4.640 |
| Atom No. | Chemical symbol | Charges [|e|] |
|---|---|---|
| 0 | Zr | 1.71 |
| 1 | S | -1.11 |
| 2 | Br | -0.60 |
| 3 | Zr | 1.71 |
| 4 | Br | -0.60 |
| 5 | S | -1.11 |
| 6 | Zr | 1.71 |
| 7 | Br | -0.60 |
| 8 | S | -1.11 |
| 9 | Zr | 1.71 |
| 10 | S | -1.11 |
| 11 | Br | -0.60 |
| Total magnetic moment [μB] | 3.076 |
| Magnetic anisotropy energy, xz [meV/unit cell] | 1.466 |
| Magnetic anisotropy energy, yz [meV/unit cell] | 1.487 |
| Atom index | Atom type | Local spin magnetic moment (μB) | Local orbital magnetic moment (μB) |
|---|---|---|---|
| 0 | Zr | 0.406 | -0.009 |
| 1 | S | 0.016 | 0.000 |
| 2 | Br | -0.002 | -0.000 |
| 3 | Zr | 0.406 | -0.009 |
| 4 | Br | -0.002 | -0.000 |
| 5 | S | 0.016 | 0.000 |
| 6 | Zr | 0.406 | -0.009 |
| 7 | Br | -0.002 | -0.000 |
| 8 | S | 0.016 | 0.000 |
| 9 | Zr | 0.406 | -0.009 |
| 10 | S | 0.016 | 0.000 |
| 11 | Br | -0.002 | -0.000 |
| Half-metal gap [eV] | 0.000 |
| Direct half-metal gap [eV] | 0.000 |
| Properties | |
|---|---|
| Interband polarizability (x) [Å] | 3.908 |
| Interband polarizability (y) [Å] | 3.844 |
| Interband polarizability (z) [Å] | 0.388 |
| Plasma frequency (x) [eV Å0.5] | 2.788 |
| Plasma frequency (y) [eV Å0.5] | 3.125 |
| Miscellaneous details | |
|---|---|
| Unique ID | 4BrSZr-1 |
| Number of atoms | 12 |
| Number of species | 3 |
| Formula | Zr4Br4S4 |
| Reduced formula | ZrBrS |
| Stoichiometry | ABC |
| Unit cell area [Å2] | 44.830 |
| Original file-system folder | /home/niflheim2/cmr/C2DB-ASR/tree/ABC/BrSZr/Br4S4Zr4-3837d8c65032 |
| Old uid | Br4S4Zr4-3837d8c65032 |
| Space group (bulk in AA-stacking) | Pmn2_1 |
| Space group number (bulk in AA-stacking) | 31 |
| Point group | mm2 |
| Inversion symmetry | No |
| Layer group number | 32 |
| Layer group | pm2_1n |
| 2D Bravais type | Rectangular (op) |
| Thickness [Å] | 3.782 |
| Structure origin | original03-18 |
| Band gap [eV] | 0.000 |
| Direct band gap [eV] | 0.000 |
| gap_dir_nosoc | 0.000 |
| Miscellaneous details | |
|---|---|
| Vacuum level [eV] | 3.730 |
| Fermi level wrt. vacuum [eV] | -4.640 |
| Vacuum level shift [eV] | 0.000 |
| Out-of-plane dipole [e Å/unit cell] | 0.000 |
| minhessianeig | -0.000 |
| Dynamically stable | Yes |
| Interband polarizability (x) [Å] | 3.908 |
| Interband polarizability (y) [Å] | 3.844 |
| Interband polarizability (z) [Å] | 0.388 |
| Plasma frequency (x) [eV Å0.5] | 2.788 |
| Plasma frequency (y) [eV Å0.5] | 3.125 |
| Energy [eV] | -69.677 |
| Magnetic | Yes |
| Total magnetic moment [μB] | 3.076 |
| Spin axis | y |
| Magnetic anisotropy energy, xz [meV/unit cell] | 1.466 |
| Magnetic anisotropy energy, yz [meV/unit cell] | 1.487 |
| Half-metal gap [eV] | 0.000 |
| Direct half-metal gap [eV] | 0.000 |
| Energy above convex hull [eV/atom] | 0.141 |
| Heat of formation [eV/atom] | -1.451 |
