| Structure info | |
|---|---|
| Layer group | c211 |
| Layer group number | 10 |
| Structure origin | Lyngby22_CDVAE |
| Stability | |
|---|---|
| Energy above convex hull [eV/atom] | 0.082 |
| Heat of formation [eV/atom] | -1.400 |
| Dynamically stable | Yes |
| Basic properties | |
|---|---|
| Magnetic | No |
| Out-of-plane dipole [e Å/unit cell] | 0.000 |
| Band gap (PBE) [eV] | 1.207 |
| Band gap (HSE) [eV] | 2.215 |
| Symmetries | |
|---|---|
| 2D Bravais type | Centered rectangular (oc) |
| Layer group number | 10 |
| Layer group | c211 |
| Space group number (bulk in AA-stacking) | 5 |
| Space group (bulk in AA-stacking) | C2 |
| Point group | 2 |
| Inversion symmetry | No |
| Structure data | |
|---|---|
| Formula | Zr2Br2S3 |
| Stoichiometry | A2B2C3 |
| Number of atoms | 7 |
| Unit cell area [Å2] | 22.612 |
| Thickness [Å] | 6.723 |
| Br2Zr2S3 (1Br2Zr2S3-1) | |
|---|---|
| Heat of formation [eV/atom] | -1.40 |
| Energy above convex hull [eV/atom] | 0.08 |
| 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 |
| DVB [eV] | xx | yy | xy |
| Γ | 0.20 | 1.67 | 1.48 |
| Y | 2.24 | 1.62 | 0.25 |
| H | 2.89 | 2.03 | -0.16 |
| C | 1.63 | 1.69 | -0.09 |
| H1 | -0.06 | 1.81 | 0.58 |
| X | 2.25 | 1.82 | -0.22 |
| kVBM | 2.69 | 2.10 | -0.34 |
| xx | yy | xy | |
| Band gap [eV] | -0.89 | 0.20 | -0.66 |
| DCB [eV] | xx | yy | xy |
| Γ | -1.68 | -1.51 | 0.16 |
| Y | 2.84 | 0.90 | -0.35 |
| H | 1.67 | 1.26 | -0.25 |
| C | 1.07 | 0.37 | -0.97 |
| H1 | 1.00 | 0.82 | -1.21 |
| X | 1.37 | 0.74 | -0.69 |
| kCBM | 1.79 | 2.30 | -0.99 |
| Cij (N/m) | xx | yy | xy |
| xx | 51.26 | 13.72 | -7.11 |
| yy | 11.78 | 41.67 | -6.84 |
| xy | -6.65 | -7.17 | 33.93 |
| Stiffness tensor eigenvalues | |
| Eigenvalue 0 | 29.77 N/m |
| Eigenvalue 1 | 33.86 N/m |
| Eigenvalue 2 | 63.23 N/m |
| cij [e/Å] | xx | yy | xy |
| x | 0.25 | -0.07 | 0.02 |
| y | 0.13 | 0.20 | -0.11 |
| z | 0.00 | -0.00 | -0.00 |
| cijclamped [e/Å] | xx | yy | xy |
| x | 0.06 | -0.13 | -0.08 |
| y | 0.00 | -0.13 | -0.18 |
| z | 0.00 | -0.00 | 0.00 |
| Properties [eV] | |
|---|---|
| Band gap | 1.207 |
| Direct band gap | 1.342 |
| VBM wrt. vacuum | -6.676 |
| CBM wrt. vacuum | -5.469 |
| Vacuum level shift | 0.000 |
| Properties [eV] | |
|---|---|
| Band gap | 2.215 |
| Direct band gap | 2.406 |
| VBM wrt. vacuum | -7.256 |
| CBM wrt. vacuum | -5.041 |
| Property (VBM) | Value |
|---|---|
| Min eff. mass | 0.64 m0 |
| Max eff. mass | 1.05 m0 |
| DOS eff. mass | 0.82 m0 |
| Crystal coordinates | [0.347, 0.348] |
| Warping parameter | -0.000 |
| Barrier height | > 24.2 meV |
| Distance to barrier | > 0.0133 Å-1 |
| Property (CBM) | Value |
|---|---|
| Min eff. mass | 0.82 m0 |
| Max eff. mass | 3.96 m0 |
| DOS eff. mass | 1.80 m0 |
| Crystal coordinates | [-0.010, -0.493] |
| Warping parameter | 0.001 |
| Barrier height | 0.1 meV |
| Distance to barrier | 0.000893 Å-1 |
| ZSij | ux | uy | uz |
| Px | -1.44 | 1.24 | -0.33 |
| Py | 0.52 | -4.04 | -0.28 |
| Pz | -0.14 | -0.08 | -0.27 |
| ZZrij | ux | uy | uz |
| Px | 5.58 | -0.17 | 0.45 |
| Py | -0.09 | 3.83 | 0.25 |
| Pz | 0.11 | -0.24 | 0.93 |
| ZBrij | ux | uy | uz |
| Px | -0.60 | 0.04 | -0.28 |
| Py | -0.01 | -0.55 | -0.12 |
| Pz | -0.19 | -0.09 | -0.60 |
| ZBrij | ux | uy | uz |
| Px | -0.58 | 0.00 | -0.03 |
| Py | 0.05 | -0.58 | 0.30 |
| Pz | -0.01 | 0.21 | -0.60 |
| ZSij | ux | uy | uz |
| Px | -3.09 | 0.59 | 0.11 |
| Py | 0.59 | -2.45 | -0.06 |
| Pz | -0.03 | 0.02 | -0.12 |
| ZSij | ux | uy | uz |
| Px | -4.20 | -0.95 | 0.10 |
| Py | -0.23 | -1.29 | 0.42 |
| Pz | 0.00 | 0.16 | -0.27 |
| ZZrij | ux | uy | uz |
| Px | 4.33 | -0.76 | -0.02 |
| Py | -0.84 | 5.08 | -0.51 |
| Pz | 0.26 | 0.02 | 0.93 |
| Atom No. | Chemical symbol | Charges [|e|] |
|---|---|---|
| 0 | S | -1.01 |
| 1 | S | -1.08 |
| 2 | Zr | 2.05 |
| 3 | S | -1.01 |
| 4 | Br | -0.50 |
| 5 | Zr | 2.05 |
| 6 | Br | -0.50 |
| Properties | |
|---|---|
| Interband polarizability (x) [Å] | 3.936 |
| Interband polarizability (y) [Å] | 3.571 |
| Interband polarizability (z) [Å] | 0.542 |
| Static polarizability [Å] | |
|---|---|
| Phonons only (x) | 6.06 |
| Phonons only (y) | 4.13 |
| Phonons only (z) | 0.07 |
| Total (phonons + electrons) (x) | 10.00 |
| Total (phonons + electrons) (y) | 7.70 |
| Total (phonons + electrons) (z) | 0.61 |
| Miscellaneous details | |
|---|---|
| Unique ID | 1Br2Zr2S3-1 |
| Number of atoms | 7 |
| Number of species | 3 |
| Formula | Zr2Br2S3 |
| Reduced formula | Zr2Br2S3 |
| Stoichiometry | A2B2C3 |
| Unit cell area [Å2] | 22.612 |
| Original file-system folder | /home/niflheim2/cmr/C2DB-ASR/tree_CDVAE/A2B2C3/Br2Zr2S3/Br2Zr2S3-c32f813768d1 |
| Old uid | Br2Zr2S3-25a3f533a2c6 |
| Space group (bulk in AA-stacking) | C2 |
| Space group number (bulk in AA-stacking) | 5 |
| Point group | 2 |
| Inversion symmetry | No |
| Layer group number | 10 |
| Layer group | c211 |
| 2D Bravais type | Centered rectangular (oc) |
| Thickness [Å] | 6.723 |
| Structure origin | Lyngby22_CDVAE |
| Band gap [eV] | 1.207 |
| Direct band gap [eV] | 1.342 |
| gap_dir_nosoc | 1.354 |
| Vacuum level [eV] | 3.798 |
| Fermi level wrt. vacuum [eV] | -6.073 |
| VBM wrt. vacuum [eV] | -6.676 |
| CBM wrt. vacuum [eV] | -5.469 |
| Vacuum level shift [eV] | 0.000 |
| Miscellaneous details | |
|---|---|
| Out-of-plane dipole [e Å/unit cell] | 0.000 |
| minhessianeig | -0.000 |
| Dynamically stable | Yes |
| Band gap [eV] | 2.215 |
| Direct band gap [eV] | 2.406 |
| Fermi level wrt. vacuum [eV] | -6.149 |
| VBM wrt. vacuum [eV] | -7.256 |
| CBM wrt. vacuum [eV] | -5.041 |
| Interband polarizability (x) [Å] | 3.936 |
| Interband polarizability (y) [Å] | 3.571 |
| Interband polarizability (z) [Å] | 0.542 |
| Static polarizability (phonons) (x) [Å] | 6.060 |
| Static polarizability (phonons + electrons) (x) [Å] | 9.995 |
| Static polarizability (phonons) (y) [Å] | 4.130 |
| Static polarizability (phonons + electrons) (y) [Å] | 7.701 |
| Static polarizability (phonons) (z) [Å] | 0.070 |
| Static polarizability (phonons + electrons) (z) [Å] | 0.613 |
| Energy [eV] | -40.008 |
| 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] | 0.082 |
| Heat of formation [eV/atom] | -1.400 |
