Structure info | |
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Layer group | cmme |
Layer group number | 48 |
Structure origin | Wang23 |
Stability | |
---|---|
Energy above convex hull [eV/atom] | 0.022 |
Heat of formation [eV/atom] | -0.068 |
Dynamically stable | Unknown |
Basic properties | |
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Magnetic | No |
Band gap (PBE) [eV] | 2.003 |
Symmetries | |
---|---|
2D Bravais type | Centered rectangular (oc) |
Layer group number | 48 |
Layer group | cmme |
Space group number (bulk in AA-stacking) | 67 |
Space group (bulk in AA-stacking) | Cmme |
Point group | mmm |
Inversion symmetry | Yes |
Structure data | |
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Formula | Ag16Se8 |
Stoichiometry | AB2 |
Number of atoms | 24 |
Unit cell area [Å2] | 134.881 |
Thickness [Å] | 3.278 |
Se8Ag16 (8SeAg2-1) | |
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Heat of formation [eV/atom] | -0.07 |
Energy above convex hull [eV/atom] | 0.02 |
Monolayers from C2DB | |
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Se2Ag4 (2SeAg2-1) | -0.09 eV/atom |
Se8Ag16, (8SeAg2-1) | -0.07 eV/atom |
Ag4Se4 (4AgSe-1) | -0.02 eV/atom |
Ag2Se2 (2AgSe-1) | 0.02 eV/atom |
Ag8Se12 (4Ag2Se3-1) | 0.03 eV/atom |
Ag2Se4 (2AgSe2-1) | 0.05 eV/atom |
Ag2Se2 (2AgSe-2) | 0.05 eV/atom |
Ag2Se2 (2AgSe-3) | 0.06 eV/atom |
AgSe2 (1AgSe2-1) | 0.11 eV/atom |
SeAg2 (1SeAg2-1) | 0.15 eV/atom |
Ag2Se2 (2AgSe-4) | 0.15 eV/atom |
Ag2Se2 (2AgSe-5) | 0.18 eV/atom |
Ag2Se4 (2AgSe2-2) | 0.19 eV/atom |
Se2 (2Se-1) | 0.21 eV/atom |
AgSe2 (1AgSe2-2) | 0.22 eV/atom |
Ag2Se2 (2AgSe-6) | 0.27 eV/atom |
Se2 (2Se-2) | 0.29 eV/atom |
Ag2 (2Ag-1) | 0.31 eV/atom |
AgSe2 (1AgSe2-3) | 0.32 eV/atom |
Cij (N/m) | xx | yy | xy |
xx | 33.34 | -1.08 | -0.01 |
yy | -1.27 | 7.50 | -0.00 |
xy | 0.00 | 0.00 | 10.78 |
Stiffness tensor eigenvalues | |
Eigenvalue 0 | 7.44 N/m |
Eigenvalue 1 | 10.78 N/m |
Eigenvalue 2 | 33.39 N/m |
Key values [eV] | |
---|---|
Band gap (PBE) | 2.003 |
Direct band gap (PBE) | 2.050 |
Valence band maximum wrt. vacuum (PBE) | -5.626 |
Conduction band minimum wrt. vacuum (PBE) | -3.623 |
Miscellaneous details | |
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Unique ID | 8SeAg2-1 |
Number of atoms | 24 |
Number of species | 2 |
Formula | Ag16Se8 |
Reduced formula | Ag2Se |
Stoichiometry | AB2 |
Unit cell area [Å2] | 134.881 |
Original file-system folder | /home/niflheim2/cmr/C2DB-ASR/tree_Wang23/AB2/SeAg2/Se8Ag16-98634e814be8 |
Old uid | Se8Ag16-6e5c54bc827c |
Space group (bulk in AA-stacking) | Cmme |
Space group number (bulk in AA-stacking) | 67 |
Point group | mmm |
Inversion symmetry | Yes |
Layer group number | 48 |
Layer group | cmme |
2D Bravais type | Centered rectangular (oc) |
Thickness [Å] | 3.278 |
Miscellaneous details | |
---|---|
Structure origin | Wang23 |
Band gap (PBE) [eV] | 2.003 |
Direct band gap (PBE) [eV] | 2.050 |
gap_dir_nosoc | 2.063 |
Vacuum level [eV] | 2.281 |
Fermi level wrt. vacuum (PBE) [eV] | -4.624 |
Valence band maximum wrt. vacuum (PBE) [eV] | -5.626 |
Conduction band minimum wrt. vacuum (PBE) [eV] | -3.623 |
Dynamically stable | Unknown |
Energy [eV] | -74.926 |
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] | 0.022 |
Heat of formation [eV/atom] | -0.068 |