| 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] | -1.592 |
| Dynamically stable | Yes |
| Basic properties | |
|---|---|
| Magnetic | No |
| 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 | 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 | Zr2Br2S2 |
| Stoichiometry | ABC |
| Number of atoms | 6 |
| Unit cell area [Å2] | 18.877 |
| Thickness [Å] | 5.648 |
| Br2S2Zr2 (2BrSZr-1) | |
|---|---|
| Heat of formation [eV/atom] | -1.59 |
| Energy above convex hull [eV/atom] | 0.00 |
| 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 | 155.58 | 6.14 | 0.00 |
| yy | 7.18 | 64.16 | -0.00 |
| xy | -0.00 | 0.00 | 41.15 |
| Stiffness tensor eigenvalues | |
| Eigenvalue 0 | 41.15 N/m |
| Eigenvalue 1 | 63.68 N/m |
| Eigenvalue 2 | 156.06 N/m |
| Properties [eV] | |
|---|---|
| Band gap | 0.000 |
| Direct band gap | 0.000 |
| Vacuum level shift | 0.000 |
| Fermi level wrt. vacuum | -4.962 |
| Atom No. | Chemical symbol | Charges [|e|] |
|---|---|---|
| 0 | Zr | 1.81 |
| 1 | Zr | 1.81 |
| 2 | S | -1.22 |
| 3 | S | -1.22 |
| 4 | Br | -0.58 |
| 5 | Br | -0.58 |
| Properties | |
|---|---|
| Interband polarizability (x) [Å] | 3.312 |
| Interband polarizability (y) [Å] | 123.899 |
| Interband polarizability (z) [Å] | 0.489 |
| Plasma frequency (x) [eV Å0.5] | 5.791 |
| Plasma frequency (y) [eV Å0.5] | 10.759 |
| Miscellaneous details | |
|---|---|
| Unique ID | 2BrSZr-1 |
| Number of atoms | 6 |
| Number of species | 3 |
| Formula | Zr2Br2S2 |
| Reduced formula | ZrBrS |
| Stoichiometry | ABC |
| Unit cell area [Å2] | 18.877 |
| Original file-system folder | /home/niflheim2/cmr/C2DB-ASR/tree/ABC/BrSZr/Br2S2Zr2-7c2df31b4f42 |
| Old uid | Br2S2Zr2-7c2df31b4f42 |
| 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] | 5.648 |
| Structure origin | original03-18 |
| Band gap [eV] | 0.000 |
| Direct band gap [eV] | 0.000 |
| Miscellaneous details | |
|---|---|
| gap_dir_nosoc | 0.000 |
| Vacuum level [eV] | 3.968 |
| Fermi level wrt. vacuum [eV] | -4.962 |
| 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] | 3.312 |
| Interband polarizability (y) [Å] | 123.899 |
| Interband polarizability (z) [Å] | 0.489 |
| Plasma frequency (x) [eV Å0.5] | 5.791 |
| Plasma frequency (y) [eV Å0.5] | 10.759 |
| Energy [eV] | -35.682 |
| 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] | -1.592 |
