| Structure info | |
|---|---|
| Layer group | p2_1/m11 |
| Layer group number | 15 |
| Structure origin | exfoliated02-21 |
| ICSD id of parent bulk structure | ICSD 656322 |
| Stability | |
|---|---|
| Energy above convex hull [eV/atom] | 0.002 |
| Heat of formation [eV/atom] | -0.820 |
| Dynamically stable | Yes |
| Basic properties | |
|---|---|
| Magnetic | No |
| Band gap (PBE) [eV] | 0.376 |
| Band gap (HSE06) [eV] | 1.030 |
| Symmetries | |
|---|---|
| 2D Bravais type | Rectangular (op) |
| Layer group number | 15 |
| Layer group | p2_1/m11 |
| Space group number (bulk in AA-stacking) | 11 |
| Space group (bulk in AA-stacking) | P2_1/m |
| Point group | 2/m |
| Inversion symmetry | Yes |
| Structure data | |
|---|---|
| Formula | Nb4S12 |
| Stoichiometry | AB3 |
| Number of atoms | 16 |
| Unit cell area [Å2] | 34.014 |
| Thickness [Å] | 6.232 |
| Nb4S12 (4NbS3-2) | |
|---|---|
| Heat of formation [eV/atom] | -0.82 |
| Energy above convex hull [eV/atom] | 0.00 |
| Monolayers from C2DB | |
|---|---|
| Nb7S12 (1Nb7S12-1) | -1.17 eV/atom |
| Nb8S12 (4Nb2S3-1) | -1.17 eV/atom |
| Nb9S12 (3Nb3S4-1) | -1.13 eV/atom |
| Nb7S12 (1Nb7S12-2) | -1.10 eV/atom |
| NbS2 (1NbS2-1) | -1.08 eV/atom |
| Nb4S6 (2Nb2S3-1) | -1.05 eV/atom |
| NbS2 (1NbS2-2) | -1.05 eV/atom |
| Nb8S12 (4Nb2S3-2) | -1.05 eV/atom |
| Nb4S12 (4NbS3-1) | -0.82 eV/atom |
| Nb4S12, (4NbS3-2) | -0.82 eV/atom |
| Nb2S6 (2NbS3-1) | -0.80 eV/atom |
| Nb2S2 (2NbS-1) | -0.77 eV/atom |
| Nb2S2 (2NbS-2) | -0.72 eV/atom |
| S2Nb4 (2SNb2-1) | -0.69 eV/atom |
| NbS2 (1NbS2-3) | -0.68 eV/atom |
| Nb2S2 (2NbS-3) | -0.64 eV/atom |
| Nb2S2 (2NbS-4) | -0.57 eV/atom |
| Nb2S2 (2NbS-5) | -0.49 eV/atom |
| Nb2S2 (2NbS-6) | -0.47 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 | 108.89 | 11.60 | 0.15 |
| yy | 13.21 | 146.65 | 0.30 |
| xy | 0.02 | -0.01 | 56.55 |
| Stiffness tensor eigenvalues | |
| Eigenvalue 0 | 56.55 N/m |
| Eigenvalue 1 | 105.19 N/m |
| Eigenvalue 2 | 150.35 N/m |
| Key values [eV] | |
|---|---|
| Band gap (PBE) | 0.376 |
| Direct band gap (PBE) | 0.686 |
| Valence band maximum wrt. vacuum (PBE) | -4.877 |
| Conduction band minimum wrt. vacuum (PBE) | -4.501 |
| Key values [eV] | |
|---|---|
| Band gap (HSE06) | 1.030 |
| Direct band gap (HSE06) | 1.267 |
| Valence band maximum wrt. vacuum (HSE06) | -5.079 |
| Conduction band minimum wrt. vacuum (HSE06) | -4.049 |
| Property (VBM) | Value |
|---|---|
| Min eff. mass | 2.43 m0 |
| Max eff. mass | 4.65 m0 |
| DOS eff. mass | 3.36 m0 |
| Crystal coordinates | [0.304, -0.499] |
| Warping parameter | -0.002 |
| Barrier height | > 7.1 meV |
| Distance to barrier | > 0.0166 Å-1 |
| Property (CBM) | Value |
|---|---|
| Min eff. mass | 0.24 m0 |
| Max eff. mass | 0.58 m0 |
| DOS eff. mass | 0.37 m0 |
| Crystal coordinates | [0.456, 0.000] |
| Warping parameter | 0.002 |
| Barrier height | 41.6 meV |
| Distance to barrier | 0.013 Å-1 |
| ZNbij | ux | uy | uz |
| Px | 2.13 | 0.01 | -0.01 |
| Py | 0.01 | 2.37 | -0.07 |
| Pz | -0.00 | 0.01 | 0.11 |
| ZNbij | ux | uy | uz |
| Px | 2.29 | -0.01 | -0.00 |
| Py | -0.01 | 1.57 | 0.11 |
| Pz | -0.00 | -0.00 | 0.09 |
| ZSij | ux | uy | uz |
| Px | -1.88 | 0.00 | 0.00 |
| Py | 0.01 | 0.10 | -0.13 |
| Pz | 0.00 | -0.00 | -0.06 |
| ZSij | ux | uy | uz |
| Px | -1.81 | -0.00 | -0.00 |
| Py | -0.00 | -0.91 | 0.06 |
| Pz | 0.00 | -0.00 | -0.10 |
| ZSij | ux | uy | uz |
| Px | -0.19 | -0.03 | -0.43 |
| Py | -0.33 | -0.59 | -0.00 |
| Pz | -0.24 | 0.00 | -0.01 |
| ZSij | ux | uy | uz |
| Px | -0.18 | 0.02 | -0.15 |
| Py | 0.13 | -0.98 | 0.01 |
| Pz | -0.18 | -0.01 | -0.01 |
| ZSij | ux | uy | uz |
| Px | -0.19 | 0.03 | 0.44 |
| Py | 0.33 | -0.57 | -0.00 |
| Pz | 0.24 | 0.00 | -0.01 |
| ZSij | ux | uy | uz |
| Px | -0.17 | -0.01 | 0.14 |
| Py | -0.13 | -0.99 | 0.01 |
| Pz | 0.18 | -0.01 | -0.02 |
| ZNbij | ux | uy | uz |
| Px | 2.13 | 0.01 | -0.01 |
| Py | 0.01 | 2.37 | -0.07 |
| Pz | -0.00 | 0.01 | 0.11 |
| ZNbij | ux | uy | uz |
| Px | 2.29 | -0.01 | -0.00 |
| Py | -0.01 | 1.57 | 0.11 |
| Pz | -0.00 | -0.00 | 0.09 |
| ZSij | ux | uy | uz |
| Px | -1.88 | 0.00 | 0.00 |
| Py | 0.01 | 0.10 | -0.13 |
| Pz | 0.00 | -0.00 | -0.06 |
| ZSij | ux | uy | uz |
| Px | -1.81 | -0.00 | -0.00 |
| Py | -0.00 | -0.91 | 0.06 |
| Pz | 0.00 | -0.00 | -0.10 |
| ZSij | ux | uy | uz |
| Px | -0.19 | -0.03 | -0.43 |
| Py | -0.33 | -0.59 | -0.00 |
| Pz | -0.24 | 0.00 | -0.01 |
| ZSij | ux | uy | uz |
| Px | -0.18 | 0.02 | -0.15 |
| Py | 0.13 | -0.98 | 0.01 |
| Pz | -0.18 | -0.01 | -0.01 |
| ZSij | ux | uy | uz |
| Px | -0.19 | 0.03 | 0.44 |
| Py | 0.33 | -0.57 | -0.00 |
| Pz | 0.24 | 0.00 | -0.01 |
| ZSij | ux | uy | uz |
| Px | -0.17 | -0.01 | 0.14 |
| Py | -0.13 | -0.99 | 0.01 |
| Pz | 0.18 | -0.01 | -0.02 |
| Atom No. | Chemical symbol | Charges [|e|] |
|---|---|---|
| 0 | Nb | 1.64 |
| 1 | Nb | 1.64 |
| 2 | Nb | 1.63 |
| 3 | Nb | 1.63 |
| 4 | S | -0.90 |
| 5 | S | -0.90 |
| 6 | S | -0.91 |
| 7 | S | -0.90 |
| 8 | S | -0.38 |
| 9 | S | -0.40 |
| 10 | S | -0.38 |
| 11 | S | -0.34 |
| 12 | S | -0.37 |
| 13 | S | -0.34 |
| 14 | S | -0.34 |
| 15 | S | -0.38 |
| Properties | |
|---|---|
| Interband polarizability (x) [Å] | 7.101 |
| Interband polarizability (y) [Å] | 7.816 |
| Interband polarizability (z) [Å] | 0.582 |
| Static polarizability [Å] | |
|---|---|
| Phonons only (x) | 1.16 |
| Phonons only (y) | 0.56 |
| Phonons only (z) | 0.01 |
| Total (phonons + electrons) (x) | 8.26 |
| Total (phonons + electrons) (y) | 8.37 |
| Total (phonons + electrons) (z) | 0.59 |
| Miscellaneous details | |
|---|---|
| Unique ID | 4NbS3-2 |
| Number of atoms | 16 |
| Number of species | 2 |
| Formula | Nb4S12 |
| Reduced formula | NbS3 |
| Stoichiometry | AB3 |
| Unit cell area [Å2] | 34.014 |
| Original file-system folder | /home/niflheim2/cmr/C2DB-ASR/ICSD-COD/2el/Nb4S12 |
| Old uid | Nb4S12-9f0525eaf527 |
| Space group (bulk in AA-stacking) | P2_1/m |
| Space group number (bulk in AA-stacking) | 11 |
| Point group | 2/m |
| Inversion symmetry | Yes |
| Layer group number | 15 |
| Layer group | p2_1/m11 |
| 2D Bravais type | Rectangular (op) |
| Thickness [Å] | 6.232 |
| Structure origin | exfoliated02-21 |
| Band gap (PBE) [eV] | 0.376 |
| Direct band gap (PBE) [eV] | 0.686 |
| gap_dir_nosoc | 0.684 |
| Vacuum level [eV] | 3.051 |
| Fermi level wrt. vacuum (PBE) [eV] | -4.689 |
| Valence band maximum wrt. vacuum (PBE) [eV] | -4.877 |
| Conduction band minimum wrt. vacuum (PBE) [eV] | -4.501 |
| Miscellaneous details | |
|---|---|
| minhessianeig | -0.000 |
| Dynamically stable | Yes |
| Band gap (HSE06) [eV] | 1.030 |
| Direct band gap (HSE06) [eV] | 1.267 |
| Fermi level wrt. vacuum (HSE) [eV] | -4.564 |
| Valence band maximum wrt. vacuum (HSE06) [eV] | -5.079 |
| Conduction band minimum wrt. vacuum (HSE06) [eV] | -4.049 |
| Interband polarizability (x) [Å] | 7.101 |
| Interband polarizability (y) [Å] | 7.816 |
| Interband polarizability (z) [Å] | 0.582 |
| Static polarizability (phonons) (x) [Å] | 1.159 |
| Static polarizability (phonons + electrons) (x) [Å] | 8.260 |
| Static polarizability (phonons) (y) [Å] | 0.558 |
| Static polarizability (phonons + electrons) (y) [Å] | 8.375 |
| Static polarizability (phonons) (z) [Å] | 0.005 |
| Static polarizability (phonons + electrons) (z) [Å] | 0.587 |
| Energy [eV] | -103.369 |
| ICSD id of parent bulk structure | ICSD 656322 |
| 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] | 0.002 |
| Heat of formation [eV/atom] | -0.820 |
