Structure info | |
---|---|
Layer group | p31m |
Layer group number | 70 |
Structure origin | Wang23 |
Stability | |
---|---|
Energy above convex hull [eV/atom] | 0.079 |
Heat of formation [eV/atom] | -0.066 |
Dynamically stable | No |
Basic properties | |
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Magnetic | No |
Band gap (PBE) [eV] | 0.000 |
Symmetries | |
---|---|
2D Bravais type | Hexagonal (hp) |
Layer group number | 70 |
Layer group | p31m |
Space group number (bulk in AA-stacking) | 157 |
Space group (bulk in AA-stacking) | P31m |
Point group | 3m |
Inversion symmetry | No |
Structure data | |
---|---|
Formula | Se5Cu6 |
Stoichiometry | A5B6 |
Number of atoms | 11 |
Unit cell area [Å2] | 40.436 |
Thickness [Å] | 3.572 |
Se5Cu6 (1Se5Cu6-1) | |
---|---|
Heat of formation [eV/atom] | -0.07 |
Energy above convex hull [eV/atom] | 0.08 |
Monolayers from C2DB | |
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Se2Cu3 (1Se2Cu3-1) | -0.11 eV/atom |
Se2Cu4 (2SeCu2-1) | -0.11 eV/atom |
Cu2Se2 (2CuSe-1) | -0.09 eV/atom |
Cu2Se2 (2CuSe-2) | -0.08 eV/atom |
Cu2Se2 (2CuSe-3) | -0.07 eV/atom |
Se5Cu6, (1Se5Cu6-1) | -0.07 eV/atom |
Se2Cu4 (2SeCu2-2) | -0.04 eV/atom |
Cu2Se2 (2CuSe-4) | -0.04 eV/atom |
Cu2Se4 (2CuSe2-1) | -0.00 eV/atom |
Cu2Se2 (2CuSe-5) | 0.02 eV/atom |
CuSe2 (1CuSe2-1) | 0.03 eV/atom |
Cu2Se4 (2CuSe2-2) | 0.10 eV/atom |
CuSe2 (1CuSe2-2) | 0.12 eV/atom |
Cu2Se2 (2CuSe-6) | 0.12 eV/atom |
SeCu2 (1SeCu2-1) | 0.14 eV/atom |
CuSe2 (1CuSe2-3) | 0.17 eV/atom |
Se2 (2Se-1) | 0.21 eV/atom |
Se2 (2Se-2) | 0.29 eV/atom |
Minimum eigenvalue of Hessian [eV/Ų] | -0.54 |
Cij (N/m) | xx | yy | xy |
xx | 29.26 | 18.16 | 0.00 |
yy | 18.35 | 29.60 | 0.00 |
xy | -0.00 | 0.00 | 11.55 |
Stiffness tensor eigenvalues | |
Eigenvalue 0 | 11.18 N/m |
Eigenvalue 1 | 11.55 N/m |
Eigenvalue 2 | 47.68 N/m |
Key values [eV] | |
---|---|
Band gap (PBE) | 0.000 |
Direct band gap (PBE) | 0.000 |
Fermi level wrt. vacuum (PBE) | -5.533 |
Atom No. | Chemical symbol | Charges [|e|] |
---|---|---|
0 | Cu | 0.36 |
1 | Cu | 0.36 |
2 | Cu | 0.36 |
3 | Cu | 0.34 |
4 | Cu | 0.34 |
5 | Cu | 0.40 |
6 | Se | -0.45 |
7 | Se | -0.45 |
8 | Se | -0.45 |
9 | Se | -0.40 |
10 | Se | -0.40 |
Miscellaneous details | |
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Unique ID | 1Se5Cu6-1 |
Number of atoms | 11 |
Number of species | 2 |
Formula | Se5Cu6 |
Reduced formula | Se5Cu6 |
Stoichiometry | A5B6 |
Unit cell area [Å2] | 40.436 |
Original file-system folder | /home/niflheim2/cmr/C2DB-ASR/tree_Wang23/A5B6/Se5Cu6/Se5Cu6-f3637adfac65 |
Old uid | Se5Cu6-c17db26af7b3 |
Space group (bulk in AA-stacking) | P31m |
Space group number (bulk in AA-stacking) | 157 |
Point group | 3m |
Inversion symmetry | No |
Layer group number | 70 |
Layer group | p31m |
2D Bravais type | Hexagonal (hp) |
Thickness [Å] | 3.572 |
Miscellaneous details | |
---|---|
Structure origin | Wang23 |
Band gap (PBE) [eV] | 0.000 |
Direct band gap (PBE) [eV] | 0.000 |
gap_dir_nosoc | 0.000 |
Vacuum level [eV] | 2.999 |
Fermi level wrt. vacuum (PBE) [eV] | -5.533 |
minhessianeig | -0.536 |
Dynamically stable | No |
Energy [eV] | -40.200 |
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] | 0.079 |
Heat of formation [eV/atom] | -0.066 |