Structure info | |
---|---|
Layer group | p4/nmm |
Layer group number | 64 |
Structure origin | original03-18 |
Stability | |
---|---|
Energy above convex hull [eV/atom] | 0.379 |
Heat of formation [eV/atom] | -0.831 |
Dynamically stable | No |
Basic properties | |
---|---|
Magnetic | No |
Band gap (PBE) [eV] | 0.000 |
Symmetries | |
---|---|
2D Bravais type | Square (tp) |
Layer group number | 64 |
Layer group | p4/nmm |
Space group number (bulk in AA-stacking) | 129 |
Space group (bulk in AA-stacking) | P4/nmm |
Point group | 4/mmm |
Inversion symmetry | Yes |
Structure data | |
---|---|
Formula | Se2Zr2 |
Stoichiometry | AB |
Number of atoms | 4 |
Unit cell area [Å2] | 20.042 |
Thickness [Å] | 2.962 |
Se2Zr2 (2SeZr-3) | |
---|---|
Heat of formation [eV/atom] | -0.83 |
Energy above convex hull [eV/atom] | 0.38 |
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 | 24.30 | 37.79 | -0.00 |
yy | 37.79 | 24.30 | -0.00 |
xy | 0.00 | 0.00 | 33.69 |
Stiffness tensor eigenvalues | |
Eigenvalue 0 | -13.49 N/m |
Eigenvalue 1 | 33.69 N/m |
Eigenvalue 2 | 62.09 N/m |
Key values [eV] | |
---|---|
Band gap (PBE) | 0.000 |
Direct band gap (PBE) | 0.000 |
Fermi level wrt. vacuum (PBE) | -4.084 |
Atom No. | Chemical symbol | Charges [|e|] |
---|---|---|
0 | Zr | 1.22 |
1 | Zr | 1.22 |
2 | Se | -1.22 |
3 | Se | -1.22 |
Properties | |
---|---|
Interband polarizability (x) [Å] | 12.552 |
Interband polarizability (y) [Å] | 13.046 |
Interband polarizability (z) [Å] | 0.333 |
Plasma frequency (x) [eV Å0.5] | 7.189 |
Plasma frequency (y) [eV Å0.5] | 7.202 |
Mode | Frequency (1/cm) | Degeneracy |
---|---|---|
Mode 1 | 0. | 3 |
Mode 2 | 114.8 | 1 |
Mode 3 | 119.3 | 2 |
Mode 4 | 165.7 | 1 |
Mode 5 | 223.9 | 1 |
Mode 6 | 229.5 | 2 |
Mode 7 | 260.7 | 2 |
Miscellaneous details | |
---|---|
Unique ID | 2SeZr-3 |
Number of atoms | 4 |
Number of species | 2 |
Formula | Se2Zr2 |
Reduced formula | SeZr |
Stoichiometry | AB |
Unit cell area [Å2] | 20.042 |
Original file-system folder | /home/niflheim2/cmr/C2DB-ASR/tree/AB/SeZr/Se2Zr2-747fb593db90 |
Old uid | Se2Zr2-747fb593db90 |
Space group (bulk in AA-stacking) | P4/nmm |
Space group number (bulk in AA-stacking) | 129 |
Point group | 4/mmm |
Inversion symmetry | Yes |
Layer group number | 64 |
Layer group | p4/nmm |
2D Bravais type | Square (tp) |
Thickness [Å] | 2.962 |
Structure origin | original03-18 |
Band gap (PBE) [eV] | 0.000 |
Miscellaneous details | |
---|---|
Direct band gap (PBE) [eV] | 0.000 |
gap_dir_nosoc | 0.000 |
Vacuum level [eV] | 3.178 |
Fermi level wrt. vacuum (PBE) [eV] | -4.084 |
minhessianeig | -0.000 |
Dynamically stable | No |
Interband polarizability (x) [Å] | 12.552 |
Interband polarizability (y) [Å] | 13.046 |
Interband polarizability (z) [Å] | 0.333 |
Plasma frequency (x) [eV Å0.5] | 7.189 |
Plasma frequency (y) [eV Å0.5] | 7.202 |
Energy [eV] | -25.095 |
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] | 0.379 |
Heat of formation [eV/atom] | -0.831 |