Structure info | |
---|---|
Layer group | p-6m2 |
Layer group number | 78 |
Structure origin | original03-18 |
Stability | |
---|---|
Energy above convex hull [eV/atom] | 0.147 |
Heat of formation [eV/atom] | -0.095 |
Dynamically stable | No |
Basic properties | |
---|---|
Magnetic | Yes |
Band gap (PBE) [eV] | 0.000 |
Symmetries | |
---|---|
2D Bravais type | Hexagonal (hp) |
Layer group number | 78 |
Layer group | p-6m2 |
Space group number (bulk in AA-stacking) | 187 |
Space group (bulk in AA-stacking) | P-6m2 |
Point group | -6m2 |
Inversion symmetry | No |
Structure data | |
---|---|
Formula | AgBr2 |
Stoichiometry | AB2 |
Number of atoms | 3 |
Unit cell area [Å2] | 12.666 |
Thickness [Å] | 3.474 |
AgBr2 (1AgBr2-3) | |
---|---|
Heat of formation [eV/atom] | -0.09 |
Energy above convex hull [eV/atom] | 0.15 |
Monolayers from C2DB | |
---|---|
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] | -3.16 |
Cij (N/m) | xx | yy | xy |
xx | 21.74 | 7.91 | 0.39 |
yy | 83.19 | -53.07 | 0.92 |
xy | 0.00 | 0.00 | -129.51 |
Stiffness tensor eigenvalues | |
Eigenvalue 0 | -129.51 N/m |
Eigenvalue 1 | -61.02 N/m |
Eigenvalue 2 | 29.69 N/m |
Property | Value |
---|---|
Total magnetic moment [μB] | 0.974 |
Magnetic anisotropy energy, xz [meV/unit cell] | -4.233 |
Magnetic anisotropy energy, yz [meV/unit cell] | -4.234 |
Heisenberg model | Value |
---|---|
Nearest neighbor exchange coupling [meV] | 16.205 |
Single-ion anisotropy (out-of-plane) [meV] | 0.000 |
Anisotropic exchange (out-of-plane) [meV] | 2.882 |
Maximum value of Sz at magnetic sites | 0.500 |
Number of nearest neighbors | 7 |
Atom index | Atom type | Local spin magnetic moment (μB) | Local orbital magnetic moment (μB) |
---|---|---|---|
0 | Ag | 0.216 | 0.022 |
1 | Br | 0.266 | 0.079 |
2 | Br | 0.266 | 0.079 |
Key values [eV] | |
---|---|
Band gap (PBE) | 0.000 |
Direct band gap (PBE) | 0.000 |
Fermi level wrt. vacuum (PBE) | -6.581 |
Atom No. | Chemical symbol | Charges [|e|] |
---|---|---|
0 | Ag | 0.55 |
1 | Br | -0.27 |
2 | Br | -0.27 |
Properties | |
---|---|
Interband polarizability (x) [Å] | 47.950 |
Interband polarizability (y) [Å] | 47.950 |
Interband polarizability (z) [Å] | 0.500 |
Plasma frequency (x) [eV Å0.5] | 1.900 |
Plasma frequency (y) [eV Å0.5] | 1.900 |
Miscellaneous details | |
---|---|
Unique ID | 1AgBr2-3 |
Number of atoms | 3 |
Number of species | 2 |
Formula | AgBr2 |
Reduced formula | AgBr2 |
Stoichiometry | AB2 |
Unit cell area [Å2] | 12.666 |
Original file-system folder | /home/niflheim2/cmr/C2DB-ASR/tree/AB2/AgBr2/AgBr2-ff1eda26cff0 |
Old uid | AgBr2-ff1eda26cff0 |
Space group (bulk in AA-stacking) | P-6m2 |
Space group number (bulk in AA-stacking) | 187 |
Point group | -6m2 |
Inversion symmetry | No |
Layer group number | 78 |
Layer group | p-6m2 |
2D Bravais type | Hexagonal (hp) |
Thickness [Å] | 3.474 |
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] | 3.082 |
Miscellaneous details | |
---|---|
Fermi level wrt. vacuum (PBE) [eV] | -6.581 |
minhessianeig | -3.161 |
Dynamically stable | No |
Interband polarizability (x) [Å] | 47.950 |
Interband polarizability (y) [Å] | 47.950 |
Interband polarizability (z) [Å] | 0.500 |
Plasma frequency (x) [eV Å0.5] | 1.900 |
Plasma frequency (y) [eV Å0.5] | 1.900 |
Energy [eV] | -6.293 |
Magnetic | Yes |
Total magnetic moment [μB] | 0.974 |
Spin axis | z |
Magnetic anisotropy energy, xz [meV/unit cell] | -4.233 |
Magnetic anisotropy energy, yz [meV/unit cell] | -4.234 |
Nearest neighbor exchange coupling [meV] | 16.205 |
Anisotropic exchange (out-of-plane) [meV] | 2.882 |
Single-ion anisotropy (out-of-plane) [meV] | 0.000 |
Maximum value of Sz at magnetic sites | 0.500 |
Number of nearest neighbors | 7 |
Energy above convex hull [eV/atom] | 0.147 |
Heat of formation [eV/atom] | -0.095 |