| Structure info | |
|---|---|
| Layer group | pmmn |
| Layer group number | 46 |
| Structure origin | original03-18 |
| ICSD id of parent bulk structure | ICSD 652233 |
| Stability | |
|---|---|
| Energy above convex hull [eV/atom] | 0.000 |
| Heat of formation [eV/atom] | -1.078 |
| Dynamically stable | Yes |
| Basic properties | |
|---|---|
| Magnetic | No |
| Topology | Trivial |
| Band gap (PBE) [eV] | 0.410 |
| Band gap (HSE06) [eV] | 1.031 |
| 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 | Zr2Se6 |
| Stoichiometry | AB3 |
| Number of atoms | 8 |
| Unit cell area [Å2] | 20.681 |
| Thickness [Å] | 6.223 |
| Zr2Se6 (2ZrSe3-1) | |
|---|---|
| Heat of formation [eV/atom] | -1.08 |
| Energy above convex hull [eV/atom] | 0.00 |
| Monolayers from C2DB | |
|---|---|
| Zr7Se12 (1Zr7Se12-1) | -1.38 eV/atom |
| ZrSe2 (1ZrSe2-1) | -1.37 eV/atom |
| Zr8Se12 (4Zr2Se3-1) | -1.35 eV/atom |
| Zr9Se12 (3Zr3Se4-1) | -1.30 eV/atom |
| Zr2Se4 (2ZrSe2-1) | -1.29 eV/atom |
| ZrSe2 (1ZrSe2-2) | -1.22 eV/atom |
| Zr2Se6, (2ZrSe3-1) | -1.08 eV/atom |
| Se2Zr3 (1Se2Zr3-1) | -1.07 eV/atom |
| ZrSe2 (1ZrSe2-3) | -1.05 eV/atom |
| Se2Zr2 (2SeZr-1) | -0.91 eV/atom |
| Se2Zr2 (2SeZr-2) | -0.85 eV/atom |
| Se2Zr2 (2SeZr-3) | -0.83 eV/atom |
| Zr2Se10 (2ZrSe5-1) | -0.73 eV/atom |
| Se2Zr2 (2SeZr-4) | -0.73 eV/atom |
| Se2Zr2 (2SeZr-5) | -0.70 eV/atom |
| Se2 (2Se-1) | 0.21 eV/atom |
| Se2 (2Se-2) | 0.29 eV/atom |
| Minimum eigenvalue of Hessian [eV/Ų] | -0.00 |
| DVB [eV] | xx | yy | xy |
| Γ | -1.27 | -6.42 | 0.01 |
| X | -0.25 | -7.57 | 0.02 |
| S | -2.27 | 0.12 | -1.70 |
| Y | -1.53 | -0.06 | -0.00 |
| kVBM | -1.27 | -6.42 | 0.01 |
| xx | yy | xy | |
| Band gap [eV] | 6.53 | 6.43 | 0.01 |
| DCB [eV] | xx | yy | xy |
| Γ | 0.79 | 2.37 | 0.00 |
| X | -0.66 | 1.90 | 0.00 |
| S | -3.84 | -1.04 | 0.53 |
| Y | -0.98 | -5.93 | 0.00 |
| kCBM | 5.26 | 0.01 | 0.02 |
| Cij (N/m) | xx | yy | xy |
| xx | 77.46 | 14.94 | -0.22 |
| yy | 14.72 | 109.57 | 0.12 |
| xy | -0.00 | -0.00 | 42.04 |
| Stiffness tensor eigenvalues | |
| Eigenvalue 0 | 42.04 N/m |
| Eigenvalue 1 | 71.66 N/m |
| Eigenvalue 2 | 115.37 N/m |
| Key values [eV] | |
|---|---|
| Band gap (PBE) | 0.410 |
| Direct band gap (PBE) | 0.573 |
| Valence band maximum wrt. vacuum (PBE) | -5.226 |
| Conduction band minimum wrt. vacuum (PBE) | -4.816 |
| Key values [eV] | |
|---|---|
| Band gap (HSE06) | 1.031 |
| Direct band gap (HSE06) | 1.471 |
| Valence band maximum wrt. vacuum (HSE06) | -5.642 |
| Conduction band minimum wrt. vacuum (HSE06) | -4.611 |
| Property (VBM) | Value |
|---|---|
| Min eff. mass | 0.17 m0 |
| Max eff. mass | 0.68 m0 |
| DOS eff. mass | 0.34 m0 |
| Crystal coordinates | [-0.000, -0.000] |
| Warping parameter | -0.004 |
| Barrier height | > 35.1 meV |
| Distance to barrier | > 0.0166 Å-1 |
| Property (CBM) | Value |
|---|---|
| Min eff. mass | 0.14 m0 |
| Max eff. mass | 4.07 m0 |
| DOS eff. mass | 0.75 m0 |
| Crystal coordinates | [-0.500, -0.185] |
| Warping parameter | 0.001 |
| Barrier height | > 5.5 meV |
| Distance to barrier | > 0.0166 Å-1 |
| ZZrij | ux | uy | uz |
| Px | 2.31 | 0.00 | 0.00 |
| Py | 0.00 | 5.73 | -0.00 |
| Pz | 0.00 | -0.00 | 0.42 |
| ZSeij | ux | uy | uz |
| Px | -1.86 | 0.00 | -0.00 |
| Py | -0.00 | -2.65 | -0.00 |
| Pz | -0.00 | -0.00 | -0.24 |
| ZSeij | ux | uy | uz |
| Px | -0.22 | -0.00 | -0.13 |
| Py | 0.00 | -1.54 | 0.00 |
| Pz | 0.21 | 0.00 | -0.09 |
| ZSeij | ux | uy | uz |
| Px | -0.23 | 0.00 | 0.13 |
| Py | 0.00 | -1.54 | 0.00 |
| Pz | -0.21 | 0.00 | -0.09 |
| ZZrij | ux | uy | uz |
| Px | 2.31 | -0.00 | 0.00 |
| Py | -0.00 | 5.73 | -0.00 |
| Pz | 0.00 | -0.00 | 0.42 |
| ZSeij | ux | uy | uz |
| Px | -1.86 | -0.00 | -0.00 |
| Py | 0.00 | -2.65 | -0.00 |
| Pz | -0.00 | -0.00 | -0.24 |
| ZSeij | ux | uy | uz |
| Px | -0.22 | -0.00 | -0.13 |
| Py | 0.00 | -1.54 | 0.00 |
| Pz | 0.21 | 0.00 | -0.09 |
| ZSeij | ux | uy | uz |
| Px | -0.23 | -0.00 | 0.13 |
| Py | -0.00 | -1.54 | 0.00 |
| Pz | -0.21 | 0.00 | -0.09 |
| Atom No. | Chemical symbol | Charges [|e|] |
|---|---|---|
| 0 | Zr | 1.82 |
| 1 | Zr | 1.82 |
| 2 | Se | -0.96 |
| 3 | Se | -0.96 |
| 4 | Se | -0.45 |
| 5 | Se | -0.41 |
| 6 | Se | -0.41 |
| 7 | Se | -0.45 |
| Properties | |
|---|---|
| Interband polarizability (x) [Å] | 8.527 |
| Interband polarizability (y) [Å] | 7.553 |
| Interband polarizability (z) [Å] | 0.614 |
| Plasma frequency (x) [eV Å0.5] | 0.000 |
| Plasma frequency (y) [eV Å0.5] | 0.000 |
| Static polarizability [Å] | |
|---|---|
| Phonons only (x) | 1.65 |
| Phonons only (y) | 6.35 |
| Phonons only (z) | 0.02 |
| Total (phonons + electrons) (x) | 10.17 |
| Total (phonons + electrons) (y) | 13.90 |
| Total (phonons + electrons) (z) | 0.63 |
| Miscellaneous details | |
|---|---|
| Unique ID | 2ZrSe3-1 |
| Number of atoms | 8 |
| Number of species | 2 |
| Formula | Zr2Se6 |
| Reduced formula | ZrSe3 |
| Stoichiometry | AB3 |
| Unit cell area [Å2] | 20.681 |
| Original file-system folder | /home/niflheim2/cmr/C2DB-ASR/tree/AB3/ZrSe3/Zr2Se6-150e33f95933 |
| Old uid | Zr2Se6-150e33f95933 |
| 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] | 6.223 |
| Structure origin | original03-18 |
| Band gap (PBE) [eV] | 0.410 |
| Direct band gap (PBE) [eV] | 0.573 |
| gap_dir_nosoc | 0.657 |
| Vacuum level [eV] | 5.061 |
| Fermi level wrt. vacuum (PBE) [eV] | -5.021 |
| Valence band maximum wrt. vacuum (PBE) [eV] | -5.226 |
| Conduction band minimum wrt. vacuum (PBE) [eV] | -4.816 |
| minhessianeig | -0.000 |
| Miscellaneous details | |
|---|---|
| Dynamically stable | Yes |
| Band gap (HSE06) [eV] | 1.031 |
| Direct band gap (HSE06) [eV] | 1.471 |
| Fermi level wrt. vacuum (HSE) [eV] | -5.161 |
| Valence band maximum wrt. vacuum (HSE06) [eV] | -5.642 |
| Conduction band minimum wrt. vacuum (HSE06) [eV] | -4.611 |
| Interband polarizability (x) [Å] | 8.527 |
| Interband polarizability (y) [Å] | 7.553 |
| Interband polarizability (z) [Å] | 0.614 |
| Static polarizability (phonons) (x) [Å] | 1.645 |
| Static polarizability (phonons + electrons) (x) [Å] | 10.173 |
| Static polarizability (phonons) (y) [Å] | 6.347 |
| Static polarizability (phonons + electrons) (y) [Å] | 13.900 |
| Static polarizability (phonons) (z) [Å] | 0.020 |
| Static polarizability (phonons + electrons) (z) [Å] | 0.634 |
| Plasma frequency (x) [eV Å0.5] | 0.000 |
| Plasma frequency (y) [eV Å0.5] | 0.000 |
| Energy [eV] | -44.329 |
| ICSD id of parent bulk structure | ICSD 652233 |
| Magnetic | No |
| Spin axis | z |
| Magnetic anisotropy energy, xz [meV/unit cell] | 0.000 |
| Magnetic anisotropy energy, yz [meV/unit cell] | 0.000 |
| Topology | Trivial |
| Energy above convex hull [eV/atom] | 0.000 |
| Heat of formation [eV/atom] | -1.078 |
