Structure info | |
---|---|
Layer group | p2_1/b11 |
Layer group number | 17 |
Structure origin | original03-18 |
Stability | |
---|---|
Energy above convex hull [eV/atom] | 0.110 |
Heat of formation [eV/atom] | 0.028 |
Dynamically stable | No |
Basic properties | |
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Magnetic | No |
Band gap (PBE) [eV] | 0.000 |
Symmetries | |
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2D Bravais type | Rectangular (op) |
Layer group number | 17 |
Layer group | p2_1/b11 |
Space group number (bulk in AA-stacking) | 14 |
Space group (bulk in AA-stacking) | P2_1/c |
Point group | 2/m |
Inversion symmetry | Yes |
Structure data | |
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Formula | Au2Se4 |
Stoichiometry | AB2 |
Number of atoms | 6 |
Unit cell area [Å2] | 39.177 |
Thickness [Å] | 1.304 |
Au2Se4 (2AuSe2-1) | |
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Heat of formation [eV/atom] | 0.03 |
Energy above convex hull [eV/atom] | 0.11 |
Monolayers from C2DB | |
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Au4Se4 (4AuSe-1) | -0.12 eV/atom |
Au2Se2 (2AuSe-1) | -0.12 eV/atom |
Se2Au4 (2SeAu2-1) | -0.04 eV/atom |
Au2Se4, (2AuSe2-1) | 0.03 eV/atom |
Au2Se2 (2AuSe-2) | 0.12 eV/atom |
AuSe2 (1AuSe2-1) | 0.18 eV/atom |
Au2Se2 (2AuSe-3) | 0.19 eV/atom |
Au2Se2 (2AuSe-4) | 0.20 eV/atom |
AuSe2 (1AuSe2-2) | 0.21 eV/atom |
Se2 (2Se-1) | 0.21 eV/atom |
Au2Se2 (2AuSe-5) | 0.22 eV/atom |
Au2Se2 (2AuSe-6) | 0.23 eV/atom |
Au2Se2 (2AuSe-7) | 0.29 eV/atom |
Se2 (2Se-2) | 0.29 eV/atom |
SeAu2 (1SeAu2-1) | 0.29 eV/atom |
AuSe2 (1AuSe2-3) | 0.36 eV/atom |
Minimum eigenvalue of Hessian [eV/Ų] | -0.52 |
Cij (N/m) | xx | yy | xy |
xx | 30.86 | 10.06 | -0.00 |
yy | 10.04 | 26.68 | -0.00 |
xy | 0.00 | 0.00 | 18.52 |
Stiffness tensor eigenvalues | |
Eigenvalue 0 | 18.51 N/m |
Eigenvalue 1 | 18.52 N/m |
Eigenvalue 2 | 39.04 N/m |
Key values [eV] | |
---|---|
Band gap (PBE) | 0.000 |
Direct band gap (PBE) | 0.000 |
Fermi level wrt. vacuum (PBE) | -4.620 |
Atom No. | Chemical symbol | Charges [|e|] |
---|---|---|
0 | Au | 0.07 |
1 | Au | 0.07 |
2 | Se | -0.03 |
3 | Se | -0.03 |
4 | Se | -0.03 |
5 | Se | -0.03 |
Properties | |
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Interband polarizability (x) [Å] | 6.364 |
Interband polarizability (y) [Å] | 30.964 |
Interband polarizability (z) [Å] | 0.248 |
Plasma frequency (x) [eV Å0.5] | 2.255 |
Plasma frequency (y) [eV Å0.5] | 7.158 |
Miscellaneous details | |
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Unique ID | 2AuSe2-1 |
Number of atoms | 6 |
Number of species | 2 |
Formula | Au2Se4 |
Reduced formula | AuSe2 |
Stoichiometry | AB2 |
Unit cell area [Å2] | 39.177 |
Original file-system folder | /home/niflheim2/cmr/C2DB-ASR/tree/AB2/AuSe2/Au2Se4-184bf500e0c1 |
Old uid | Au2Se4-184bf500e0c1 |
Space group (bulk in AA-stacking) | P2_1/c |
Space group number (bulk in AA-stacking) | 14 |
Point group | 2/m |
Inversion symmetry | Yes |
Layer group number | 17 |
Layer group | p2_1/b11 |
2D Bravais type | Rectangular (op) |
Thickness [Å] | 1.304 |
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] | 2.410 |
Fermi level wrt. vacuum (PBE) [eV] | -4.620 |
minhessianeig | -0.517 |
Dynamically stable | No |
Interband polarizability (x) [Å] | 6.364 |
Interband polarizability (y) [Å] | 30.964 |
Interband polarizability (z) [Å] | 0.248 |
Plasma frequency (x) [eV Å0.5] | 2.255 |
Plasma frequency (y) [eV Å0.5] | 7.158 |
Energy [eV] | -20.020 |
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] | 0.110 |
Heat of formation [eV/atom] | 0.028 |