| Structure info | |
|---|---|
| Layer group | p-6m2 |
| Layer group number | 78 |
| Structure origin | original03-18 |
| Stability | |
|---|---|
| Energy above convex hull [eV/atom] | 0.484 |
| Heat of formation [eV/atom] | -0.726 |
| Dynamically stable | Yes |
| Basic properties | |
|---|---|
| Magnetic | No |
| Topology | Trivial |
| Band gap (PBE) [eV] | 0.059 |
| Band gap (HSE06) [eV] | 0.355 |
| Symmetries | |
|---|---|
| 2D Bravais type | Hexagonal (hp) |
| Layer group number | 78 |
| Layer group | p-6m2 |
| Space group number (bulk in AA-stacking) | 187 |
| Space group (bulk in AA-stacking) | P-6m2 |
| Point group | -6m2 |
| Inversion symmetry | No |
| Structure data | |
|---|---|
| Formula | Zr2Se2 |
| Stoichiometry | AB |
| Number of atoms | 4 |
| Unit cell area [Å2] | 11.197 |
| Thickness [Å] | 5.971 |
| Se2Zr2 (2SeZr-4) | |
|---|---|
| Heat of formation [eV/atom] | -0.73 |
| Energy above convex hull [eV/atom] | 0.48 |
| 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 | 6.41 | 6.35 | -0.03 |
| M | 0.91 | 3.33 | -2.09 |
| K | 3.70 | 3.66 | -0.02 |
| kVBM | 6.41 | 6.35 | -0.03 |
| xx | yy | xy | |
| Band gap [eV] | -4.89 | -4.64 | 0.18 |
| DCB [eV] | xx | yy | xy |
| Γ | -0.80 | -0.81 | -0.01 |
| M | 1.81 | 5.24 | -2.91 |
| K | -2.49 | -2.50 | -0.01 |
| kCBM | 1.53 | 1.71 | 0.15 |
| Cij (N/m) | xx | yy | xy |
| xx | 74.92 | 11.32 | 0.24 |
| yy | 10.81 | 75.05 | 0.25 |
| xy | 0.00 | 0.00 | 64.90 |
| Stiffness tensor eigenvalues | |
| Eigenvalue 0 | 63.92 N/m |
| Eigenvalue 1 | 64.90 N/m |
| Eigenvalue 2 | 86.05 N/m |
| cij [e/Å] | xx | yy | xy |
| x | 0.01 | 0.01 | -0.41 |
| y | -0.41 | 0.41 | 0.00 |
| z | 0.00 | 0.00 | 0.00 |
| cijclamped [e/Å] | xx | yy | xy |
| x | 0.00 | 0.00 | -0.42 |
| y | -0.42 | 0.42 | 0.00 |
| z | 0.00 | 0.00 | 0.00 |
| Key values [eV] | |
|---|---|
| Band gap (PBE) | 0.059 |
| Direct band gap (PBE) | 0.562 |
| Valence band maximum wrt. vacuum (PBE) | -4.842 |
| Conduction band minimum wrt. vacuum (PBE) | -4.783 |
| Key values [eV] | |
|---|---|
| Band gap (HSE06) | 0.355 |
| Direct band gap (HSE06) | 0.851 |
| Valence band maximum wrt. vacuum (HSE06) | -4.806 |
| Conduction band minimum wrt. vacuum (HSE06) | -4.451 |
| Property (VBM) | Value |
|---|---|
| Min eff. mass | 1.96 m0 |
| Max eff. mass | 1.99 m0 |
| DOS eff. mass | 1.97 m0 |
| Crystal coordinates | [0.000, 0.000] |
| Warping parameter | -0.000 |
| Barrier height | > 32.1 meV |
| Distance to barrier | > 0.0201 Å-1 |
| Property (CBM) | Value |
|---|---|
| Min eff. mass | 0.37 m0 |
| Max eff. mass | 0.68 m0 |
| DOS eff. mass | 0.51 m0 |
| Crystal coordinates | [0.160, 0.160] |
| Warping parameter | 0.000 |
| Barrier height | > 77.6 meV |
| Distance to barrier | > 0.0202 Å-1 |
| ZZrij | ux | uy | uz |
| Px | 0.06 | 0.00 | -0.02 |
| Py | 0.00 | 0.06 | 0.01 |
| Pz | -0.00 | 0.00 | 0.15 |
| ZSeij | ux | uy | uz |
| Px | -0.06 | -0.00 | 0.01 |
| Py | -0.00 | -0.06 | -0.01 |
| Pz | -0.00 | 0.00 | -0.15 |
| ZZrij | ux | uy | uz |
| Px | 0.06 | 0.00 | 0.02 |
| Py | -0.00 | 0.06 | -0.01 |
| Pz | -0.00 | -0.00 | 0.15 |
| ZSeij | ux | uy | uz |
| Px | -0.06 | -0.00 | -0.01 |
| Py | 0.00 | -0.06 | 0.01 |
| Pz | 0.00 | -0.00 | -0.15 |
| Atom No. | Chemical symbol | Charges [|e|] |
|---|---|---|
| 0 | Zr | 0.90 |
| 1 | Zr | 0.95 |
| 2 | Se | -0.92 |
| 3 | Se | -0.92 |
| Properties | |
|---|---|
| Interband polarizability (x) [Å] | 19.612 |
| Interband polarizability (y) [Å] | 19.612 |
| 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) | 0.00 |
| Phonons only (y) | 0.00 |
| Phonons only (z) | 0.01 |
| Total (phonons + electrons) (x) | 19.61 |
| Total (phonons + electrons) (y) | 19.61 |
| Total (phonons + electrons) (z) | 0.62 |
| Exciton binding energy (BSE) [eV] | 0.43 |
| Element | Relations |
|---|---|
| yyy | yyy=-xxy=-yxx=-xyx |
| Others | 0=xxx=xxz=xyy=xyz=xzx=xzy=xzz=yxy=yxz=yyx=yyz=yzx= yzy=yzz=zxx=zxy=zxz=zyx=zyy=zyz=zzx=zzy=zzz |
| Element | Relations |
|---|---|
| yyy | yyy=-xyx=-yxx=-xxy |
| Others | 0=xxx=xxz=xyy=xyz=xzx=xzy=xzz=yxy=yxz=yyx=yyz=yzx= yzy=yzz=zxx=zxy=zxz=zyx=zyy=zyz=zzx=zzy=zzz |
| Mode | Frequency (1/cm) | Degeneracy |
|---|---|---|
| Mode 1 | 0. | 3 |
| Mode 2 | 21.8 | 2 |
| Mode 3 | 108.8 | 1 |
| Mode 4 | 171.3 | 2 |
| Mode 5 | 183.6 | 2 |
| Mode 6 | 257.6 | 1 |
| Mode 7 | 276.6 | 1 |
| Miscellaneous details | |
|---|---|
| Unique ID | 2SeZr-4 |
| Number of atoms | 4 |
| Number of species | 2 |
| Formula | Zr2Se2 |
| Reduced formula | ZrSe |
| Stoichiometry | AB |
| Unit cell area [Å2] | 11.197 |
| Original file-system folder | /home/niflheim2/cmr/C2DB-ASR/tree/AB/SeZr/Se2Zr2-f89b20d72c95 |
| Old uid | Se2Zr2-f89b20d72c95 |
| Space group (bulk in AA-stacking) | P-6m2 |
| Space group number (bulk in AA-stacking) | 187 |
| Point group | -6m2 |
| Inversion symmetry | No |
| Layer group number | 78 |
| Layer group | p-6m2 |
| 2D Bravais type | Hexagonal (hp) |
| Thickness [Å] | 5.971 |
| Structure origin | original03-18 |
| Band gap (PBE) [eV] | 0.059 |
| Direct band gap (PBE) [eV] | 0.562 |
| gap_dir_nosoc | 0.577 |
| Vacuum level [eV] | 5.067 |
| Fermi level wrt. vacuum (PBE) [eV] | -4.813 |
| Valence band maximum wrt. vacuum (PBE) [eV] | -4.842 |
| Conduction band minimum wrt. vacuum (PBE) [eV] | -4.783 |
| minhessianeig | -0.000 |
| Miscellaneous details | |
|---|---|
| Dynamically stable | Yes |
| Band gap (HSE06) [eV] | 0.355 |
| Direct band gap (HSE06) [eV] | 0.851 |
| Fermi level wrt. vacuum (HSE) [eV] | -4.633 |
| Valence band maximum wrt. vacuum (HSE06) [eV] | -4.806 |
| Conduction band minimum wrt. vacuum (HSE06) [eV] | -4.451 |
| E_B | 0.433 |
| Interband polarizability (x) [Å] | 19.612 |
| Interband polarizability (y) [Å] | 19.612 |
| Interband polarizability (z) [Å] | 0.614 |
| Static polarizability (phonons) (x) [Å] | 0.002 |
| Static polarizability (phonons + electrons) (x) [Å] | 19.614 |
| Static polarizability (phonons) (y) [Å] | 0.002 |
| Static polarizability (phonons + electrons) (y) [Å] | 19.614 |
| Static polarizability (phonons) (z) [Å] | 0.006 |
| Static polarizability (phonons + electrons) (z) [Å] | 0.619 |
| Plasma frequency (x) [eV Å0.5] | 0.000 |
| Plasma frequency (y) [eV Å0.5] | 0.000 |
| Energy [eV] | -24.674 |
| 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] | 0.484 |
| Heat of formation [eV/atom] | -0.726 |
