Structure info | |
---|---|
Layer group | p-4m2 |
Layer group number | 59 |
Structure origin | original03-18 |
Stability | |
---|---|
Energy above convex hull [eV/atom] | 0.288 |
Heat of formation [eV/atom] | 0.206 |
Dynamically stable | No |
Basic properties | |
---|---|
Magnetic | No |
Band gap (PBE) [eV] | 0.000 |
Symmetries | |
---|---|
2D Bravais type | Square (tp) |
Layer group number | 59 |
Layer group | p-4m2 |
Space group number (bulk in AA-stacking) | 115 |
Space group (bulk in AA-stacking) | P-4m2 |
Point group | -42m |
Inversion symmetry | No |
Structure data | |
---|---|
Formula | AuSe2 |
Stoichiometry | AB2 |
Number of atoms | 3 |
Unit cell area [Å2] | 8.307 |
Thickness [Å] | 4.657 |
AuSe2 (1AuSe2-2) | |
---|---|
Heat of formation [eV/atom] | 0.21 |
Energy above convex hull [eV/atom] | 0.29 |
Monolayers from C2DB | |
---|---|
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] | -0.20 |
Cij (N/m) | xx | yy | xy |
xx | 82.46 | 28.59 | -0.00 |
yy | 26.94 | 84.15 | -0.00 |
xy | 0.00 | 0.00 | 7.75 |
Stiffness tensor eigenvalues | |
Eigenvalue 0 | 7.75 N/m |
Eigenvalue 1 | 55.54 N/m |
Eigenvalue 2 | 111.07 N/m |
Key values [eV] | |
---|---|
Band gap (PBE) | 0.000 |
Direct band gap (PBE) | 0.000 |
Fermi level wrt. vacuum (PBE) | -4.959 |
Atom No. | Chemical symbol | Charges [|e|] |
---|---|---|
0 | Au | 0.07 |
1 | Se | -0.03 |
2 | Se | -0.03 |
Miscellaneous details | |
---|---|
Unique ID | 1AuSe2-2 |
Number of atoms | 3 |
Number of species | 2 |
Formula | AuSe2 |
Reduced formula | AuSe2 |
Stoichiometry | AB2 |
Unit cell area [Å2] | 8.307 |
Original file-system folder | /home/niflheim2/cmr/C2DB-ASR/tree/AB2/AuSe2/AuSe2-e432388e48ca |
Old uid | AuSe2-e432388e48ca |
Space group (bulk in AA-stacking) | P-4m2 |
Space group number (bulk in AA-stacking) | 115 |
Point group | -42m |
Inversion symmetry | No |
Layer group number | 59 |
Layer group | p-4m2 |
2D Bravais type | Square (tp) |
Miscellaneous details | |
---|---|
Thickness [Å] | 4.657 |
Structure origin | original03-18 |
Band gap (PBE) [eV] | 0.000 |
Direct band gap (PBE) [eV] | 0.000 |
gap_dir_nosoc | 0.000 |
Vacuum level [eV] | 4.969 |
Fermi level wrt. vacuum (PBE) [eV] | -4.959 |
minhessianeig | -0.201 |
Dynamically stable | No |
Energy [eV] | -9.477 |
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] | 0.288 |
Heat of formation [eV/atom] | 0.206 |