| Structure info | |
|---|---|
| Layer group | pmmn |
| Layer group number | 46 |
| Structure origin | Wang23 |
| Stability | |
|---|---|
| Energy above convex hull [eV/atom] | 0.066 |
| Heat of formation [eV/atom] | -1.520 |
| Dynamically stable | Yes |
| Basic properties | |
|---|---|
| Magnetic | No |
| Band gap (PBE) [eV] | 0.702 |
| Band gap (HSE06) [eV] | 1.719 |
| 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 | Zr2S4 |
| Stoichiometry | AB2 |
| Number of atoms | 6 |
| Unit cell area [Å2] | 23.773 |
| Thickness [Å] | 2.868 |
| Zr2S4 (2ZrS2-1) | |
|---|---|
| Heat of formation [eV/atom] | -1.52 |
| Energy above convex hull [eV/atom] | 0.07 |
| 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 |
| Minimum eigenvalue of Hessian [eV/Ų] | -0.00 |
| Cij (N/m) | xx | yy | xy |
| xx | 88.60 | 5.32 | -0.00 |
| yy | 4.46 | 61.65 | -0.00 |
| xy | 0.00 | 0.00 | 15.12 |
| Stiffness tensor eigenvalues | |
| Eigenvalue 0 | 15.12 N/m |
| Eigenvalue 1 | 60.80 N/m |
| Eigenvalue 2 | 89.45 N/m |
| Key values [eV] | |
|---|---|
| Band gap (PBE) | 0.702 |
| Direct band gap (PBE) | 0.827 |
| Valence band maximum wrt. vacuum (PBE) | -5.847 |
| Conduction band minimum wrt. vacuum (PBE) | -5.144 |
| Key values [eV] | |
|---|---|
| Band gap (HSE06) | 1.719 |
| Direct band gap (HSE06) | 1.870 |
| Valence band maximum wrt. vacuum (HSE06) | -6.365 |
| Conduction band minimum wrt. vacuum (HSE06) | -4.646 |
| ZSij | ux | uy | uz |
| Px | -3.89 | -0.00 | -0.67 |
| Py | -0.00 | -1.97 | -0.00 |
| Pz | -0.05 | -0.00 | -0.23 |
| ZSij | ux | uy | uz |
| Px | -3.89 | -0.00 | 0.67 |
| Py | -0.00 | -1.97 | 0.00 |
| Pz | 0.05 | 0.00 | -0.23 |
| ZZrij | ux | uy | uz |
| Px | 7.77 | 0.00 | 0.00 |
| Py | 0.00 | 3.94 | -0.00 |
| Pz | -0.00 | 0.00 | 0.46 |
| ZSij | ux | uy | uz |
| Px | -3.89 | 0.00 | -0.67 |
| Py | 0.00 | -1.97 | 0.00 |
| Pz | -0.05 | 0.00 | -0.23 |
| ZSij | ux | uy | uz |
| Px | -3.89 | 0.00 | 0.67 |
| Py | 0.00 | -1.97 | -0.00 |
| Pz | 0.05 | -0.00 | -0.23 |
| ZZrij | ux | uy | uz |
| Px | 7.77 | -0.00 | -0.00 |
| Py | -0.00 | 3.94 | 0.00 |
| Pz | -0.00 | 0.00 | 0.46 |
| Atom No. | Chemical symbol | Charges [|e|] |
|---|---|---|
| 0 | S | -1.02 |
| 1 | S | -1.01 |
| 2 | S | -1.02 |
| 3 | S | -1.01 |
| 4 | Zr | 2.03 |
| 5 | Zr | 2.03 |
| Properties | |
|---|---|
| Interband polarizability (x) [Å] | 5.335 |
| Interband polarizability (y) [Å] | 2.662 |
| Interband polarizability (z) [Å] | 0.344 |
| Static polarizability [Å] | |
|---|---|
| Phonons only (x) | 19.15 |
| Phonons only (y) | 1.69 |
| Phonons only (z) | 0.02 |
| Total (phonons + electrons) (x) | 24.49 |
| Total (phonons + electrons) (y) | 4.35 |
| Total (phonons + electrons) (z) | 0.36 |
| Miscellaneous details | |
|---|---|
| Unique ID | 2ZrS2-1 |
| Number of atoms | 6 |
| Number of species | 2 |
| Formula | Zr2S4 |
| Reduced formula | ZrS2 |
| Stoichiometry | AB2 |
| Unit cell area [Å2] | 23.773 |
| Original file-system folder | /home/niflheim2/cmr/C2DB-ASR/tree_Wang23/AB2/ZrS2/Zr2S4-9f69a47ab521 |
| Old uid | Zr2S4-a55889608d44 |
| 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] | 2.868 |
| Structure origin | Wang23 |
| Band gap (PBE) [eV] | 0.702 |
| Direct band gap (PBE) [eV] | 0.827 |
| gap_dir_nosoc | 0.829 |
| Vacuum level [eV] | 3.623 |
| Fermi level wrt. vacuum (PBE) [eV] | -5.495 |
| Valence band maximum wrt. vacuum (PBE) [eV] | -5.847 |
| Conduction band minimum wrt. vacuum (PBE) [eV] | -5.144 |
| Miscellaneous details | |
|---|---|
| minhessianeig | -0.000 |
| Dynamically stable | Yes |
| Band gap (HSE06) [eV] | 1.719 |
| Direct band gap (HSE06) [eV] | 1.870 |
| Fermi level wrt. vacuum (HSE) [eV] | -5.506 |
| Valence band maximum wrt. vacuum (HSE06) [eV] | -6.365 |
| Conduction band minimum wrt. vacuum (HSE06) [eV] | -4.646 |
| Interband polarizability (x) [Å] | 5.335 |
| Interband polarizability (y) [Å] | 2.662 |
| Interband polarizability (z) [Å] | 0.344 |
| Static polarizability (phonons) (x) [Å] | 19.154 |
| Static polarizability (phonons + electrons) (x) [Å] | 24.489 |
| Static polarizability (phonons) (y) [Å] | 1.692 |
| Static polarizability (phonons + electrons) (y) [Å] | 4.354 |
| Static polarizability (phonons) (z) [Å] | 0.015 |
| Static polarizability (phonons + electrons) (z) [Å] | 0.360 |
| Energy [eV] | -40.236 |
| 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] | 0.066 |
| Heat of formation [eV/atom] | -1.520 |
