Structure info | |
---|---|
Layer group | p-3m1 |
Layer group number | 72 |
Structure origin | original03-18 |
Stability | |
---|---|
Energy above convex hull [eV/atom] | 0.052 |
Heat of formation [eV/atom] | -0.190 |
Dynamically stable | No |
Basic properties | |
---|---|
Magnetic | Yes |
Band gap (PBE) [eV] | 0.000 |
Symmetries | |
---|---|
2D Bravais type | Hexagonal (hp) |
Layer group number | 72 |
Layer group | p-3m1 |
Space group number (bulk in AA-stacking) | 164 |
Space group (bulk in AA-stacking) | P-3m1 |
Point group | -3m |
Inversion symmetry | Yes |
Structure data | |
---|---|
Formula | AgBr2 |
Stoichiometry | AB2 |
Number of atoms | 3 |
Unit cell area [Å2] | 13.793 |
Thickness [Å] | 3.078 |
AgBr2 (1AgBr2-1) | |
---|---|
Heat of formation [eV/atom] | -0.19 |
Energy above convex hull [eV/atom] | 0.05 |
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 |
Ag2Br6 (2AgBr3-3) | -0.18 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 |
Ag2Br6 (2AgBr3-5) | -0.06 eV/atom |
Ag2Br6 (2AgBr3-6) | 0.01 eV/atom |
Ag2 (2Ag-1) | 0.31 eV/atom |
Minimum eigenvalue of Hessian [eV/Ų] | -1.01 |
Cij (N/m) | xx | yy | xy |
xx | -62.83 | 89.81 | -1.27 |
yy | 82.77 | -60.26 | -0.94 |
xy | -0.00 | 0.00 | -183.17 |
Stiffness tensor eigenvalues | |
Eigenvalue 0 | -183.17 N/m |
Eigenvalue 1 | -147.77 N/m |
Eigenvalue 2 | 24.68 N/m |
Property | Value |
---|---|
Total magnetic moment [μB] | 0.863 |
Magnetic anisotropy energy, xz [meV/unit cell] | 1.936 |
Magnetic anisotropy energy, yz [meV/unit cell] | 2.014 |
Heisenberg model | Value |
---|---|
Nearest neighbor exchange coupling [meV] | 5.865 |
Single-ion anisotropy (out-of-plane) [meV] | 0.000 |
Anisotropic exchange (out-of-plane) [meV] | -0.800 |
Maximum value of Sz at magnetic sites | 0.500 |
Number of nearest neighbors | 6 |
Atom index | Atom type | Local spin magnetic moment (μB) | Local orbital magnetic moment (μB) |
---|---|---|---|
0 | Ag | 0.245 | 0.014 |
1 | Br | 0.215 | 0.049 |
2 | Br | 0.215 | 0.049 |
Key values [eV] | |
---|---|
Band gap (PBE) | 0.000 |
Direct band gap (PBE) | 0.000 |
Fermi level wrt. vacuum (PBE) | -6.579 |
Atom No. | Chemical symbol | Charges [|e|] |
---|---|---|
0 | Ag | 0.58 |
1 | Br | -0.29 |
2 | Br | -0.29 |
Properties | |
---|---|
Interband polarizability (x) [Å] | 84.611 |
Interband polarizability (y) [Å] | 84.611 |
Interband polarizability (z) [Å] | 0.415 |
Plasma frequency (x) [eV Å0.5] | 3.626 |
Plasma frequency (y) [eV Å0.5] | 3.626 |
Miscellaneous details | |
---|---|
Unique ID | 1AgBr2-1 |
Number of atoms | 3 |
Number of species | 2 |
Formula | AgBr2 |
Reduced formula | AgBr2 |
Stoichiometry | AB2 |
Unit cell area [Å2] | 13.793 |
Original file-system folder | /home/niflheim2/cmr/C2DB-ASR/tree/AB2/AgBr2/AgBr2-96cefa3a17db |
Old uid | AgBr2-96cefa3a17db |
Space group (bulk in AA-stacking) | P-3m1 |
Space group number (bulk in AA-stacking) | 164 |
Point group | -3m |
Inversion symmetry | Yes |
Layer group number | 72 |
Layer group | p-3m1 |
2D Bravais type | Hexagonal (hp) |
Thickness [Å] | 3.078 |
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] | 2.901 |
Miscellaneous details | |
---|---|
Fermi level wrt. vacuum (PBE) [eV] | -6.579 |
minhessianeig | -1.010 |
Dynamically stable | No |
Interband polarizability (x) [Å] | 84.611 |
Interband polarizability (y) [Å] | 84.611 |
Interband polarizability (z) [Å] | 0.415 |
Plasma frequency (x) [eV Å0.5] | 3.626 |
Plasma frequency (y) [eV Å0.5] | 3.626 |
Energy [eV] | -6.578 |
Magnetic | Yes |
Total magnetic moment [μB] | 0.863 |
Spin axis | y |
Magnetic anisotropy energy, xz [meV/unit cell] | 1.936 |
Magnetic anisotropy energy, yz [meV/unit cell] | 2.014 |
Nearest neighbor exchange coupling [meV] | 5.865 |
Anisotropic exchange (out-of-plane) [meV] | -0.800 |
Single-ion anisotropy (out-of-plane) [meV] | 0.000 |
Maximum value of Sz at magnetic sites | 0.500 |
Number of nearest neighbors | 6 |
Energy above convex hull [eV/atom] | 0.052 |
Heat of formation [eV/atom] | -0.190 |