| Structure info | |
|---|---|
| Layer group | pmmn |
| Layer group number | 46 |
| Structure origin | Lyngby22_LDP |
| Stability | |
|---|---|
| Energy above convex hull [eV/atom] | 0.135 |
| Heat of formation [eV/atom] | -0.701 |
| Dynamically stable | Unknown |
| Basic properties | |
|---|---|
| Magnetic | No |
| Band gap (PBE) [eV] | 0.246 |
| 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 | Zr2S10 |
| Stoichiometry | AB5 |
| Number of atoms | 12 |
| Unit cell area [Å2] | 41.128 |
| Thickness [Å] | 5.290 |
| Zr2S10 (2ZrS5-1) | |
|---|---|
| Heat of formation [eV/atom] | -0.70 |
| Energy above convex hull [eV/atom] | 0.13 |
| 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 |
| ZrS2 (1ZrS2-3) | -1.28 eV/atom |
| Zr2S6 (2ZrS3-1) | -1.25 eV/atom |
| S2Zr3 (1S2Zr3-1) | -1.24 eV/atom |
| S2Zr2 (2SZr-1) | -1.15 eV/atom |
| S2Zr2 (2SZr-2) | -1.03 eV/atom |
| S2Zr2 (2SZr-3) | -0.96 eV/atom |
| S2Zr2 (2SZr-4) | -0.93 eV/atom |
| S2Zr2 (2SZr-5) | -0.91 eV/atom |
| Zr2S10, (2ZrS5-1) | -0.70 eV/atom |
| S2 (2S-1) | 0.45 eV/atom |
| S2 (2S-2) | 0.62 eV/atom |
| Key values [eV] | |
|---|---|
| Band gap (PBE) | 0.246 |
| Direct band gap (PBE) | 0.246 |
| Valence band maximum wrt. vacuum (PBE) | -5.813 |
| Conduction band minimum wrt. vacuum (PBE) | -5.567 |
| Property (VBM) | Value |
|---|---|
| Min eff. mass | 0.01 m0 |
| Max eff. mass | 0.03 m0 |
| DOS eff. mass | 0.02 m0 |
| Crystal coordinates | [0.058, 0.000] |
| Warping parameter | -0.027 |
| Barrier height | > 278.9 meV |
| Distance to barrier | > 0.0237 Å-1 |
| Property (CBM) | Value |
|---|---|
| Min eff. mass | 0.01 m0 |
| Max eff. mass | 0.03 m0 |
| DOS eff. mass | 0.02 m0 |
| Crystal coordinates | [0.058, 0.000] |
| Warping parameter | 0.027 |
| Barrier height | > 298.6 meV |
| Distance to barrier | > 0.0237 Å-1 |
| Miscellaneous details | |
|---|---|
| Unique ID | 2ZrS5-1 |
| Number of atoms | 12 |
| Number of species | 2 |
| Formula | Zr2S10 |
| Reduced formula | ZrS5 |
| Stoichiometry | AB5 |
| Unit cell area [Å2] | 41.128 |
| Original file-system folder | /home/niflheim2/cmr/C2DB-ASR/tree_LDP/AB5/ZrS5/Zr2S10-4651b63c7e87 |
| Old uid | Zr2S10-5b5dfa6f998a |
| 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] | 5.290 |
| Miscellaneous details | |
|---|---|
| Structure origin | Lyngby22_LDP |
| Band gap (PBE) [eV] | 0.246 |
| Direct band gap (PBE) [eV] | 0.246 |
| gap_dir_nosoc | 0.242 |
| Vacuum level [eV] | 1.942 |
| Fermi level wrt. vacuum (PBE) [eV] | -5.690 |
| Valence band maximum wrt. vacuum (PBE) [eV] | -5.813 |
| Conduction band minimum wrt. vacuum (PBE) [eV] | -5.567 |
| Dynamically stable | Unknown |
| Energy [eV] | -63.997 |
| 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] | 0.135 |
| Heat of formation [eV/atom] | -0.701 |
