Structure info | |
---|---|
Layer group | pmmn |
Layer group number | 46 |
Structure origin | original03-18 |
Stability | |
---|---|
Energy above convex hull [eV/atom] | 0.212 |
Heat of formation [eV/atom] | -0.027 |
Dynamically stable | No |
Basic properties | |
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Magnetic | No |
Band gap (PBE) [eV] | 0.000 |
Symmetries | |
---|---|
2D Bravais type | Rectangular (op) |
Layer group number | 46 |
Layer group | pmmn |
Space group number (bulk in AA-stacking) | 59 |
Space group (bulk in AA-stacking) | Pmmn |
Point group | mmm |
Inversion symmetry | Yes |
Structure data | |
---|---|
Formula | Ag2Se2Br2 |
Stoichiometry | ABC |
Number of atoms | 6 |
Unit cell area [Å2] | 16.097 |
Thickness [Å] | 8.165 |
Ag2Br2Se2 (2AgBrSe-1) | |
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Heat of formation [eV/atom] | -0.03 |
Energy above convex hull [eV/atom] | 0.21 |
Monolayers from C2DB | |
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Ag4Br4 (4AgBr-1) | -0.35 eV/atom |
Ag4Br4 (4AgBr-2) | -0.34 eV/atom |
Ag6Br6 (6AgBr-1) | -0.34 eV/atom |
Ag2Br2 (2AgBr-1) | -0.34 eV/atom |
Ag2Br2 (2AgBr-2) | -0.34 eV/atom |
Ag6Br6 (6AgBr-2) | -0.34 eV/atom |
Ag6Br6 (6AgBr-3) | -0.33 eV/atom |
Ag2Br2 (2AgBr-3) | -0.33 eV/atom |
Ag5Br5 (5AgBr-1) | -0.33 eV/atom |
Ag6Br6 (6AgBr-4) | -0.32 eV/atom |
Ag8Br8 (8AgBr-1) | -0.32 eV/atom |
Ag12Br12 (12AgBr-1) | -0.32 eV/atom |
Ag3Br3 (3AgBr-1) | -0.32 eV/atom |
Ag2Br2 (2AgBr-4) | -0.31 eV/atom |
Ag3Br3 (3AgBr-2) | -0.31 eV/atom |
Ag3Br3 (3AgBr-3) | -0.31 eV/atom |
Ag2Br2 (2AgBr-5) | -0.30 eV/atom |
Ag3Br3 (3AgBr-4) | -0.30 eV/atom |
Ag8Br8 (8AgBr-2) | -0.30 eV/atom |
Ag8Br8 (8AgBr-3) | -0.30 eV/atom |
Ag6Br6 (6AgBr-5) | -0.30 eV/atom |
AgBr (1AgBr-1) | -0.30 eV/atom |
Ag2Br2 (2AgBr-6) | -0.29 eV/atom |
Ag2Br4 (2AgBr2-1) | -0.24 eV/atom |
Ag4Br8 (4AgBr2-1) | -0.24 eV/atom |
Ag6Br12 (6AgBr2-1) | -0.23 eV/atom |
Ag2Br4 (2AgBr2-2) | -0.20 eV/atom |
AgBr2 (1AgBr2-1) | -0.19 eV/atom |
Ag2Br6 (2AgBr3-1) | -0.19 eV/atom |
Ag2Br6 (2AgBr3-2) | -0.19 eV/atom |
Ag4Br8 (4AgBr2-2) | -0.19 eV/atom |
Ag2Br2Se4 (2AgBrSe2-1) | -0.18 eV/atom |
Ag2Br2Se4 (2AgBrSe2-2) | -0.18 eV/atom |
Ag2Br6 (2AgBr3-3) | -0.18 eV/atom |
Ag4Br4Se4 (4AgBrSe-1) | -0.17 eV/atom |
Ag4Br12 (4AgBr3-1) | -0.16 eV/atom |
AgBr3 (1AgBr3-1) | -0.16 eV/atom |
Ag2Br6 (2AgBr3-4) | -0.15 eV/atom |
AgBr2 (1AgBr2-2) | -0.13 eV/atom |
AgBr2 (1AgBr2-3) | -0.09 eV/atom |
Se2Ag4 (2SeAg2-1) | -0.09 eV/atom |
Se8Ag16 (8SeAg2-1) | -0.07 eV/atom |
Se2Br5 (1Se2Br5-1) | -0.06 eV/atom |
Ag2Br6 (2AgBr3-5) | -0.06 eV/atom |
Ag2Br2Se2, (2AgBrSe-1) | -0.03 eV/atom |
Ag4Se4 (4AgSe-1) | -0.02 eV/atom |
Ag2Br6 (2AgBr3-6) | 0.01 eV/atom |
Ag2Se2 (2AgSe-1) | 0.02 eV/atom |
AgSeBr2 (1AgSeBr2-1) | 0.03 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 |
Minimum eigenvalue of Hessian [eV/Ų] | -2.91 |
Cij (N/m) | xx | yy | xy |
xx | 11.48 | 5.39 | -0.00 |
yy | 7.49 | 36.44 | -0.00 |
xy | 0.00 | 0.00 | -24.58 |
Stiffness tensor eigenvalues | |
Eigenvalue 0 | -24.58 N/m |
Eigenvalue 1 | 9.96 N/m |
Eigenvalue 2 | 37.97 N/m |
Key values [eV] | |
---|---|
Band gap (PBE) | 0.000 |
Direct band gap (PBE) | 0.000 |
Fermi level wrt. vacuum (PBE) | -6.345 |
Atom No. | Chemical symbol | Charges [|e|] |
---|---|---|
0 | Ag | 0.43 |
1 | Ag | 0.43 |
2 | Se | -0.11 |
3 | Se | -0.11 |
4 | Br | -0.32 |
5 | Br | -0.32 |
Properties | |
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Interband polarizability (x) [Å] | 12.026 |
Interband polarizability (y) [Å] | 19.169 |
Interband polarizability (z) [Å] | 0.807 |
Plasma frequency (x) [eV Å0.5] | 8.257 |
Plasma frequency (y) [eV Å0.5] | 12.621 |
Miscellaneous details | |
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Unique ID | 2AgBrSe-1 |
Number of atoms | 6 |
Number of species | 3 |
Formula | Ag2Se2Br2 |
Reduced formula | AgSeBr |
Stoichiometry | ABC |
Unit cell area [Å2] | 16.097 |
Original file-system folder | /home/niflheim2/cmr/C2DB-ASR/tree/ABC/AgBrSe/Ag2Br2Se2-bb959bac6ec5 |
Old uid | Ag2Br2Se2-bb959bac6ec5 |
Space group (bulk in AA-stacking) | Pmmn |
Space group number (bulk in AA-stacking) | 59 |
Point group | mmm |
Inversion symmetry | Yes |
Layer group number | 46 |
Layer group | pmmn |
2D Bravais type | Rectangular (op) |
Thickness [Å] | 8.165 |
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] | 4.576 |
Fermi level wrt. vacuum (PBE) [eV] | -6.345 |
minhessianeig | -2.910 |
Dynamically stable | No |
Interband polarizability (x) [Å] | 12.026 |
Interband polarizability (y) [Å] | 19.169 |
Interband polarizability (z) [Å] | 0.807 |
Plasma frequency (x) [eV Å0.5] | 8.257 |
Plasma frequency (y) [eV Å0.5] | 12.621 |
Energy [eV] | -15.973 |
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] | 0.212 |
Heat of formation [eV/atom] | -0.027 |