| Structure info | |
|---|---|
| Layer group | c2/m11 |
| Layer group number | 18 |
| Structure origin | Wang23 |
| Stability | |
|---|---|
| Energy above convex hull [eV/atom] | 0.000 |
| Heat of formation [eV/atom] | -1.240 |
| Dynamically stable | Yes |
| Basic properties | |
|---|---|
| Magnetic | No |
| Band gap (PBE) [eV] | 1.575 |
| Band gap (HSE06) [eV] | 2.730 |
| Symmetries | |
|---|---|
| 2D Bravais type | Centered rectangular (oc) |
| Layer group number | 18 |
| Layer group | c2/m11 |
| Space group number (bulk in AA-stacking) | 12 |
| Space group (bulk in AA-stacking) | C2/m |
| Point group | 2/m |
| Inversion symmetry | Yes |
| Structure data | |
|---|---|
| Formula | Zr2Br4S4 |
| Stoichiometry | AB2C2 |
| Number of atoms | 10 |
| Unit cell area [Å2] | 41.698 |
| Thickness [Å] | 3.982 |
| Zr2Br4S4 (2ZrBr2S2-1) | |
|---|---|
| Heat of formation [eV/atom] | -1.24 |
| Energy above convex hull [eV/atom] | 0.00 |
| Monolayers from C2DB | |
|---|---|
| Br2S2Zr2 (2BrSZr-1) | -1.59 eV/atom |
| ZrS2 (1ZrS2-1) | -1.59 eV/atom |
| Zr2S4 (2ZrS2-1) | -1.52 eV/atom |
| Br4S4Zr4 (4BrSZr-1) | -1.45 eV/atom |
| SBr2Zr2 (1SBr2Zr2-1) | -1.42 eV/atom |
| Zr2S4 (2ZrS2-2) | -1.40 eV/atom |
| Br2Zr2S3 (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 |
| S2Zr3 (1S2Zr3-1) | -1.24 eV/atom |
| Zr2Br4S4, (2ZrBr2S2-1) | -1.24 eV/atom |
| ZrBr2 (1ZrBr2-2) | -1.23 eV/atom |
| S2Zr2 (2SZr-1) | -1.15 eV/atom |
| Br2Zr2 (2BrZr-1) | -1.04 eV/atom |
| S2Zr2 (2SZr-2) | -1.03 eV/atom |
| Br2Zr2 (2BrZr-2) | -0.97 eV/atom |
| S2Zr2 (2SZr-3) | -0.96 eV/atom |
| S2Zr2 (2SZr-4) | -0.93 eV/atom |
| S2Zr2 (2SZr-5) | -0.91 eV/atom |
| Br16Zr18 (2Br8Zr9-1) | -0.88 eV/atom |
| ZrBr2 (1ZrBr2-3) | -0.88 eV/atom |
| Br12Zr13 (1Br12Zr13-1) | -0.81 eV/atom |
| Zr2S10 (2ZrS5-1) | -0.70 eV/atom |
| Br2Zr2 (2BrZr-3) | -0.58 eV/atom |
| Br2Zr2 (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 | 29.93 | 12.56 | -0.27 |
| yy | 12.78 | 43.25 | -0.08 |
| xy | -0.00 | 0.00 | 28.54 |
| Stiffness tensor eigenvalues | |
| Eigenvalue 0 | 22.28 N/m |
| Eigenvalue 1 | 28.54 N/m |
| Eigenvalue 2 | 50.90 N/m |
| Key values [eV] | |
|---|---|
| Band gap (PBE) | 1.575 |
| Direct band gap (PBE) | 1.620 |
| Valence band maximum wrt. vacuum (PBE) | -6.193 |
| Conduction band minimum wrt. vacuum (PBE) | -4.619 |
| Key values [eV] | |
|---|---|
| Band gap (HSE06) | 2.730 |
| Direct band gap (HSE06) | 2.774 |
| Valence band maximum wrt. vacuum (HSE06) | -6.741 |
| Conduction band minimum wrt. vacuum (HSE06) | -4.011 |
| ZSij | ux | uy | uz |
| Px | -0.15 | 0.00 | -0.15 |
| Py | 0.00 | -1.09 | 0.00 |
| Pz | 0.03 | -0.00 | -0.19 |
| ZSij | ux | uy | uz |
| Px | -0.54 | 0.00 | -0.16 |
| Py | -0.00 | -1.04 | -0.00 |
| Pz | -0.15 | -0.00 | -0.03 |
| ZBrij | ux | uy | uz |
| Px | -1.35 | 0.81 | -0.08 |
| Py | 0.77 | -1.32 | 0.32 |
| Pz | 0.00 | 0.06 | -0.21 |
| ZBrij | ux | uy | uz |
| Px | -1.36 | -0.81 | -0.08 |
| Py | -0.77 | -1.32 | -0.32 |
| Pz | 0.00 | -0.06 | -0.21 |
| ZZrij | ux | uy | uz |
| Px | 3.41 | -0.00 | 0.48 |
| Py | 0.00 | 4.78 | 0.00 |
| Pz | 0.11 | 0.00 | 0.64 |
| ZSij | ux | uy | uz |
| Px | -0.15 | 0.00 | -0.15 |
| Py | 0.00 | -1.09 | 0.00 |
| Pz | 0.03 | -0.00 | -0.19 |
| ZSij | ux | uy | uz |
| Px | -0.54 | 0.00 | -0.16 |
| Py | -0.00 | -1.04 | -0.00 |
| Pz | -0.15 | -0.00 | -0.03 |
| ZBrij | ux | uy | uz |
| Px | -1.35 | 0.81 | -0.08 |
| Py | 0.77 | -1.32 | 0.32 |
| Pz | 0.00 | 0.06 | -0.21 |
| ZBrij | ux | uy | uz |
| Px | -1.36 | -0.81 | -0.08 |
| Py | -0.77 | -1.32 | -0.32 |
| Pz | 0.00 | -0.06 | -0.21 |
| ZZrij | ux | uy | uz |
| Px | 3.41 | -0.00 | 0.48 |
| Py | 0.00 | 4.78 | 0.00 |
| Pz | 0.11 | 0.00 | 0.64 |
| Atom No. | Chemical symbol | Charges [|e|] |
|---|---|---|
| 0 | S | -0.43 |
| 1 | S | -0.43 |
| 2 | S | -0.44 |
| 3 | S | -0.44 |
| 4 | Br | -0.57 |
| 5 | Br | -0.57 |
| 6 | Br | -0.57 |
| 7 | Br | -0.57 |
| 8 | Zr | 2.01 |
| 9 | Zr | 2.01 |
| Miscellaneous details | |
|---|---|
| Unique ID | 2ZrBr2S2-1 |
| Number of atoms | 10 |
| Number of species | 3 |
| Formula | Zr2Br4S4 |
| Reduced formula | ZrBr2S2 |
| Stoichiometry | AB2C2 |
| Unit cell area [Å2] | 41.698 |
| Original file-system folder | /home/niflheim2/cmr/C2DB-ASR/tree_Wang23/AB2C2/ZrBr2S2/Zr2Br4S4-b740aee04bc8 |
| Old uid | Zr2Br4S4-b391a8be9c85 |
| Space group (bulk in AA-stacking) | C2/m |
| Space group number (bulk in AA-stacking) | 12 |
| Point group | 2/m |
| Inversion symmetry | Yes |
| Layer group number | 18 |
| Layer group | c2/m11 |
| 2D Bravais type | Centered rectangular (oc) |
| Thickness [Å] | 3.982 |
| Structure origin | Wang23 |
| Band gap (PBE) [eV] | 1.575 |
| Direct band gap (PBE) [eV] | 1.620 |
| Miscellaneous details | |
|---|---|
| gap_dir_nosoc | 1.627 |
| Vacuum level [eV] | 3.153 |
| Fermi level wrt. vacuum (PBE) [eV] | -5.406 |
| Valence band maximum wrt. vacuum (PBE) [eV] | -6.193 |
| Conduction band minimum wrt. vacuum (PBE) [eV] | -4.619 |
| minhessianeig | -0.000 |
| Dynamically stable | Yes |
| Band gap (HSE06) [eV] | 2.730 |
| Direct band gap (HSE06) [eV] | 2.774 |
| Fermi level wrt. vacuum (HSE) [eV] | -5.376 |
| Valence band maximum wrt. vacuum (HSE06) [eV] | -6.741 |
| Conduction band minimum wrt. vacuum (HSE06) [eV] | -4.011 |
| Energy [eV] | -49.854 |
| 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] | 0.000 |
| Heat of formation [eV/atom] | -1.240 |
