| Structure info | |
|---|---|
| Layer group | pmmn |
| Layer group number | 46 |
| Structure origin | Wang23 |
| Stability | |
|---|---|
| Energy above convex hull [eV/atom] | 0.080 |
| Heat of formation [eV/atom] | -1.287 |
| Dynamically stable | Yes |
| Basic properties | |
|---|---|
| Magnetic | No |
| Band gap (PBE) [eV] | 0.251 |
| Band gap (HSE06) [eV] | 1.131 |
| 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 | Zr2Se4 |
| Stoichiometry | AB2 |
| Number of atoms | 6 |
| Unit cell area [Å2] | 25.636 |
| Thickness [Å] | 3.107 |
| Zr2Se4 (2ZrSe2-1) | |
|---|---|
| Heat of formation [eV/atom] | -1.29 |
| Energy above convex hull [eV/atom] | 0.08 |
| 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 |
| Cij (N/m) | xx | yy | xy |
| xx | 69.98 | 2.34 | 0.00 |
| yy | 1.95 | 53.85 | 0.00 |
| xy | 0.00 | 0.00 | 6.83 |
| Stiffness tensor eigenvalues | |
| Eigenvalue 0 | 6.83 N/m |
| Eigenvalue 1 | 53.57 N/m |
| Eigenvalue 2 | 70.26 N/m |
| Key values [eV] | |
|---|---|
| Band gap (PBE) | 0.251 |
| Direct band gap (PBE) | 0.434 |
| Valence band maximum wrt. vacuum (PBE) | -5.229 |
| Conduction band minimum wrt. vacuum (PBE) | -4.978 |
| Key values [eV] | |
|---|---|
| Band gap (HSE06) | 1.131 |
| Direct band gap (HSE06) | 1.343 |
| Valence band maximum wrt. vacuum (HSE06) | -5.635 |
| Conduction band minimum wrt. vacuum (HSE06) | -4.504 |
| ZSeij | ux | uy | uz |
| Px | -4.80 | -0.00 | -0.60 |
| Py | 0.00 | -1.81 | 0.00 |
| Pz | -0.03 | 0.00 | -0.16 |
| ZSeij | ux | uy | uz |
| Px | -4.80 | 0.00 | 0.60 |
| Py | -0.00 | -1.81 | 0.00 |
| Pz | 0.03 | 0.00 | -0.16 |
| ZZrij | ux | uy | uz |
| Px | 9.59 | 0.00 | -0.00 |
| Py | -0.00 | 3.62 | -0.00 |
| Pz | 0.00 | -0.00 | 0.32 |
| ZSeij | ux | uy | uz |
| Px | -4.80 | -0.00 | -0.60 |
| Py | 0.00 | -1.81 | 0.00 |
| Pz | -0.03 | 0.00 | -0.16 |
| ZSeij | ux | uy | uz |
| Px | -4.80 | 0.00 | 0.60 |
| Py | -0.00 | -1.81 | 0.00 |
| Pz | 0.03 | 0.00 | -0.16 |
| ZZrij | ux | uy | uz |
| Px | 9.59 | 0.00 | -0.00 |
| Py | -0.00 | 3.62 | -0.00 |
| Pz | 0.00 | -0.00 | 0.32 |
| Atom No. | Chemical symbol | Charges [|e|] |
|---|---|---|
| 0 | Se | -0.93 |
| 1 | Se | -0.92 |
| 2 | Se | -0.93 |
| 3 | Se | -0.92 |
| 4 | Zr | 1.85 |
| 5 | Zr | 1.85 |
| Properties | |
|---|---|
| Interband polarizability (x) [Å] | 10.402 |
| Interband polarizability (y) [Å] | 3.350 |
| Interband polarizability (z) [Å] | 0.380 |
| Miscellaneous details | |
|---|---|
| Unique ID | 2ZrSe2-1 |
| Number of atoms | 6 |
| Number of species | 2 |
| Formula | Zr2Se4 |
| Reduced formula | ZrSe2 |
| Stoichiometry | AB2 |
| Unit cell area [Å2] | 25.636 |
| Original file-system folder | /home/niflheim2/cmr/C2DB-ASR/tree_Wang23/AB2/ZrSe2/Zr2Se4-afca4ce7b7f3 |
| Old uid | Zr2Se4-fdeece8ac588 |
| 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] | 3.107 |
| Structure origin | Wang23 |
| Band gap (PBE) [eV] | 0.251 |
| Direct band gap (PBE) [eV] | 0.434 |
| gap_dir_nosoc | 0.441 |
| Vacuum level [eV] | 3.719 |
| Miscellaneous details | |
|---|---|
| Fermi level wrt. vacuum (PBE) [eV] | -5.103 |
| Valence band maximum wrt. vacuum (PBE) [eV] | -5.229 |
| Conduction band minimum wrt. vacuum (PBE) [eV] | -4.978 |
| minhessianeig | -0.000 |
| Dynamically stable | Yes |
| Band gap (HSE06) [eV] | 1.131 |
| Direct band gap (HSE06) [eV] | 1.343 |
| Fermi level wrt. vacuum (HSE) [eV] | -5.069 |
| Valence band maximum wrt. vacuum (HSE06) [eV] | -5.635 |
| Conduction band minimum wrt. vacuum (HSE06) [eV] | -4.504 |
| Interband polarizability (x) [Å] | 10.402 |
| Interband polarizability (y) [Å] | 3.350 |
| Interband polarizability (z) [Å] | 0.380 |
| Energy [eV] | -36.461 |
| 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] | 0.080 |
| Heat of formation [eV/atom] | -1.287 |
