| Structure info | |
|---|---|
| Layer group | p2_1/m11 |
| Layer group number | 15 |
| Structure origin | original03-18 |
| Stability | |
|---|---|
| Energy above convex hull [eV/atom] | 0.081 |
| Heat of formation [eV/atom] | -0.300 |
| Dynamically stable | Yes |
| Basic properties | |
|---|---|
| Magnetic state | NM |
| Band gap [eV] | 0.530 |
| Band gap (HSE06) [eV] | 1.387 |
| Os2S4 (2OsS2-1) | |
|---|---|
| Heat of formation [eV/atom] | -0.30 |
| Energy above convex hull [eV/atom] | 0.08 |
| Monolayers from C2DB | |
|---|---|
| Os2S4, (2OsS2-1) | -0.30 eV/atom |
| OsS2, (1OsS2-1) | -0.01 eV/atom |
| Os2S2, (2OsS-1) | 0.06 eV/atom |
| OsS2, (1OsS2-2) | 0.07 eV/atom |
| Os3S12, (3OsS4-1) | 0.08 eV/atom |
| Os2S2, (2OsS-2) | 0.08 eV/atom |
| OsS2, (1OsS2-3) | 0.12 eV/atom |
| Os2S2, (2OsS-3) | 0.16 eV/atom |
| Os2S4, (2OsS2-2) | 0.25 eV/atom |
| Os2S2, (2OsS-4) | 0.26 eV/atom |
| Os2S4, (2OsS2-3) | 0.29 eV/atom |
| Os2S2, (2OsS-5) | 0.37 eV/atom |
| S2, (2S-1) | 0.45 eV/atom |
| S2, (2S-2) | 0.62 eV/atom |
| OsS, (1OsS-1) | 0.80 eV/atom |
| Cij (N/m) | xx | yy | xy |
| xx | 130.98 | 32.60 | -0.00 |
| yy | 33.41 | 116.27 | 0.00 |
| xy | 0.00 | 0.00 | 97.12 |
| Stiffness tensor eigenvalues | |
| Eigenvalue 0 | 89.81 N/m |
| Eigenvalue 1 | 97.12 N/m |
| Eigenvalue 2 | 157.44 N/m |
| Property | Value |
|---|---|
| Minimum eigenvalue of Hessian [eV/Ų] | -0.00 |
| DVB (eV) | xx | yy | xy |
| Γ | 1.92 | -2.46 | -0.01 |
| X | -10.14 | -0.03 | 0.00 |
| S | -9.73 | -0.18 | 0.00 |
| Y | 1.25 | 1.57 | 0.00 |
| kVBM | -4.81 | -4.39 | 0.00 |
| xx | yy | xy | |
| Band Gap | 0.79 | 0.54 | 0.00 |
| DCB (eV) | xx | yy | xy |
| Γ | -4.02 | -3.85 | 0.00 |
| X | -1.47 | -1.12 | 0.00 |
| S | -3.84 | -6.86 | 0.00 |
| Y | -3.55 | 0.12 | 0.00 |
| kCBM | -4.02 | -3.85 | 0.00 |
| Property (VBM) | Value |
|---|---|
| Min eff. mass | 0.60 m0 |
| Max eff. mass | 1.62 m0 |
| DOS eff. mass | 0.99 m0 |
| Crystal coordinates | [0.226, 0.000] |
| Warping parameter | -0.002 |
| Barrier height | > 27.5 meV |
| Distance to barrier | > 0.0179 Å-1 |
| Property (CBM) | Value |
|---|---|
| Min eff. mass | 0.42 m0 |
| Max eff. mass | 0.86 m0 |
| DOS eff. mass | 0.60 m0 |
| Crystal coordinates | [0.000, 0.000] |
| Warping parameter | 0.002 |
| Barrier height | > 52.5 meV |
| Distance to barrier | > 0.0177 Å-1 |
| Property | Value |
|---|---|
| KVP: Band gap (HSE06) [eV] | 1.39 |
| KVP: Direct band gap (HSE06) [eV] | 1.77 |
| Valence band maximum wrt. vacuum level (HSE06) | -6.06 eV |
| Conduction band minimum wrt. vacuum level (HSE06) | -4.67 eV |
| ZOsij | ux | uy | uz |
| Px | -2.73 | -0.00 | 0.00 |
| Py | 0.00 | -1.03 | 0.77 |
| Pz | 0.00 | 0.03 | -0.10 |
| ZSij | ux | uy | uz |
| Px | 1.54 | -0.00 | -0.00 |
| Py | 0.00 | 0.76 | -0.01 |
| Pz | 0.00 | -0.01 | 0.07 |
| ZSij | ux | uy | uz |
| Px | 1.19 | 0.00 | -0.00 |
| Py | -0.00 | 0.27 | -0.76 |
| Pz | 0.00 | -0.03 | 0.03 |
| ZSij | ux | uy | uz |
| Px | 1.54 | 0.00 | -0.00 |
| Py | -0.00 | 0.76 | -0.01 |
| Pz | -0.00 | -0.01 | 0.07 |
| ZOsij | ux | uy | uz |
| Px | -2.73 | -0.00 | 0.00 |
| Py | 0.00 | -1.03 | 0.77 |
| Pz | 0.00 | 0.03 | -0.10 |
| ZSij | ux | uy | uz |
| Px | 1.19 | -0.00 | -0.00 |
| Py | -0.00 | 0.27 | -0.76 |
| Pz | 0.00 | -0.03 | 0.03 |
| Properties | |
|---|---|
| Static interband polarizability at (x) [Å] | 6.454 |
| Static interband polarizability at (y) [Å] | 5.716 |
| Static interband polarizability at (z) [Å] | 0.355 |
| Plasma frequency (x) [Å0.5] | 0.000 |
| Plasma frequency (y) [Å0.5] | 0.000 |
| Static polarizability | [Å] |
|---|---|
| Phonons only (x) | 0.89 |
| Phonons only (y) | 0.24 |
| Phonons only (z) | 0.00 |
| Total (phonons + electrons) (x) | 7.34 |
| Total (phonons + electrons) (y) | 5.96 |
| Total (phonons + electrons) (z) | 0.36 |
| Mode | Frequency (1/cm) | Degeneracy |
|---|---|---|
| Mode 1 | 0.1 | 3 |
| Mode 2 | 117.4 | 1 |
| Mode 3 | 140.6 | 1 |
| Mode 4 | 228. | 1 |
| Mode 5 | 255.6 | 1 |
| Mode 6 | 266.8 | 1 |
| Mode 7 | 270.2 | 1 |
| Mode 8 | 275.4 | 1 |
| Mode 9 | 291. | 1 |
| Mode 10 | 312.8 | 1 |
| Mode 11 | 330.4 | 1 |
| Mode 12 | 353.2 | 1 |
| Mode 13 | 359.9 | 1 |
| Mode 14 | 386.6 | 1 |
| Mode 15 | 435.1 | 1 |
| Mode 16 | 445.4 | 1 |
| # | Chemical symbol | Charges [|e|] |
|---|---|---|
| 0 | Os | 0.78 |
| 1 | S | -0.37 |
| 2 | S | -0.37 |
| 3 | Os | 0.78 |
| 4 | S | -0.42 |
| 5 | S | -0.42 |
| Miscellaneous details | |
|---|---|
| Unique ID | 2OsS2-1 |
| Number of atoms | 6 |
| Number of species | 2 |
| Formula | Os2S4 |
| Reduced formula | OsS2 |
| Stoichiometry | AB2 |
| Unit cell area [Å2] | 19.501 |
| Original file-system folder | /home/niflheim2/cmr/C2DB-ASR/tree/AB2/OsS2/Os2S4-e187219404db |
| Old uid | Os2S4-e187219404db |
| Inversion symmetry | Yes |
| Layer group | p2_1/m11 |
| Layer group number | 15 |
| Structure origin | original03-18 |
| Band gap [eV] | 0.530 |
| gap_dir | 0.982 |
| gap_dir_nosoc | 1.148 |
| Vacuum level [eV] | 4.231 |
| Fermi level [eV] | -0.899 |
| minhessianeig | -0.000 |
| Dynamically stable | Yes |
| Band gap (HSE06) [eV] | 1.387 |
| Miscellaneous details | |
|---|---|
| gap_dir_hse | 1.769 |
| vbm_hse | -1.830 |
| cbm_hse | -0.443 |
| Static interband polarizability at (x) [Å] | 6.454 |
| Static interband polarizability at (y) [Å] | 5.716 |
| Static interband polarizability at (z) [Å] | 0.355 |
| Static polarizability (phonons) (x) [Å] | 0.886 |
| Static polarizability (phonons + electrons) (x) [Å] | 7.340 |
| Static polarizability (phonons) (y) [Å] | 0.239 |
| Static polarizability (phonons + electrons) (y) [Å] | 5.955 |
| Static polarizability (phonons) (z) [Å] | 0.001 |
| Static polarizability (phonons + electrons) (z) [Å] | 0.355 |
| Plasma frequency (x) [Å0.5] | 0.000 |
| Plasma frequency (y) [Å0.5] | 0.000 |
| Energy [eV] | -40.491 |
| Magnetic state | NM |
| 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] | 0.081 |
| Heat of formation [eV/atom] | -0.300 |
