Structure info | |
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Layer group | p4/mmm |
Layer group number | 61 |
Structure origin | Lyngby22_LDP |
Stability | |
---|---|
Energy above convex hull [eV/atom] | 0.000 |
Heat of formation [eV/atom] | -1.069 |
Dynamically stable | Yes |
Basic properties | |
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Magnetic | No |
Band gap (PBE) [eV] | 0.000 |
Symmetries | |
---|---|
2D Bravais type | Square (tp) |
Layer group number | 61 |
Layer group | p4/mmm |
Space group number (bulk in AA-stacking) | 123 |
Space group (bulk in AA-stacking) | P4/mmm |
Point group | 4/mmm |
Inversion symmetry | Yes |
Structure data | |
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Formula | Se2Zr3 |
Stoichiometry | A2B3 |
Number of atoms | 5 |
Unit cell area [Å2] | 13.107 |
Thickness [Å] | 5.697 |
Se2Zr3 (1Se2Zr3-1) | |
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Heat of formation [eV/atom] | -1.07 |
Energy above convex hull [eV/atom] | 0.00 |
Monolayers from C2DB | |
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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 | 141.23 | 73.96 | -0.00 |
yy | 73.96 | 141.23 | -0.00 |
xy | -0.00 | 0.00 | 169.17 |
Stiffness tensor eigenvalues | |
Eigenvalue 0 | 67.27 N/m |
Eigenvalue 1 | 169.17 N/m |
Eigenvalue 2 | 215.18 N/m |
Key values [eV] | |
---|---|
Band gap (PBE) | 0.000 |
Direct band gap (PBE) | 0.000 |
Fermi level wrt. vacuum (PBE) | -3.977 |
Atom No. | Chemical symbol | Charges [|e|] |
---|---|---|
0 | Zr | 0.62 |
1 | Zr | 0.85 |
2 | Se | -1.16 |
3 | Zr | 0.85 |
4 | Se | -1.16 |
Properties | |
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Interband polarizability (x) [Å] | 33.941 |
Interband polarizability (y) [Å] | 33.941 |
Interband polarizability (z) [Å] | 0.581 |
Plasma frequency (x) [eV Å0.5] | 8.648 |
Plasma frequency (y) [eV Å0.5] | 8.648 |
Miscellaneous details | |
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Unique ID | 1Se2Zr3-1 |
Number of atoms | 5 |
Number of species | 2 |
Formula | Se2Zr3 |
Reduced formula | Se2Zr3 |
Stoichiometry | A2B3 |
Unit cell area [Å2] | 13.107 |
Original file-system folder | /home/niflheim2/cmr/C2DB-ASR/tree_LDP/A2B3/Se2Zr3/Se2Zr3-2d2cf620fb3d |
Old uid | Se2Zr3-c05d277f4dfe |
Space group (bulk in AA-stacking) | P4/mmm |
Space group number (bulk in AA-stacking) | 123 |
Point group | 4/mmm |
Inversion symmetry | Yes |
Layer group number | 61 |
Layer group | p4/mmm |
2D Bravais type | Square (tp) |
Thickness [Å] | 5.697 |
Structure origin | Lyngby22_LDP |
Band gap (PBE) [eV] | 0.000 |
Miscellaneous details | |
---|---|
Direct band gap (PBE) [eV] | 0.000 |
gap_dir_nosoc | 0.000 |
Vacuum level [eV] | 3.039 |
Fermi level wrt. vacuum (PBE) [eV] | -3.977 |
minhessianeig | 0.000 |
Dynamically stable | Yes |
Interband polarizability (x) [Å] | 33.941 |
Interband polarizability (y) [Å] | 33.941 |
Interband polarizability (z) [Å] | 0.581 |
Plasma frequency (x) [eV Å0.5] | 8.648 |
Plasma frequency (y) [eV Å0.5] | 8.648 |
Energy [eV] | -34.519 |
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] | 0.000 |
Heat of formation [eV/atom] | -1.069 |