Structure info | |
---|---|
Layer group | p-62m |
Layer group number | 79 |
Structure origin | original03-18 |
Stability | |
---|---|
Energy above convex hull [eV/atom] | 0.321 |
Heat of formation [eV/atom] | 0.064 |
Dynamically stable | Unknown |
Basic properties | |
---|---|
Magnetic | Yes |
Band gap (PBE) [eV] | 0.000 |
Symmetries | |
---|---|
2D Bravais type | Hexagonal (hp) |
Layer group number | 79 |
Layer group | p-62m |
Space group number (bulk in AA-stacking) | 189 |
Space group (bulk in AA-stacking) | P-62m |
Point group | -6m2 |
Inversion symmetry | No |
Structure data | |
---|---|
Formula | Pt2Br6 |
Stoichiometry | AB3 |
Number of atoms | 8 |
Unit cell area [Å2] | 42.514 |
Thickness [Å] | 3.294 |
Pt2Br6 (2PtBr3-2) | |
---|---|
Heat of formation [eV/atom] | 0.06 |
Energy above convex hull [eV/atom] | 0.32 |
Monolayers from C2DB | |
---|---|
Pt4Br8 (4PtBr2-1) | -0.27 eV/atom |
Pt2Br4 (2PtBr2-1) | -0.25 eV/atom |
Br2Pt2 (2BrPt-1) | -0.23 eV/atom |
Pt2Br6 (2PtBr3-1) | -0.22 eV/atom |
PtBr2 (1PtBr2-1) | 0.02 eV/atom |
Pt2Br6, (2PtBr3-2) | 0.06 eV/atom |
PtBr2 (1PtBr2-2) | 0.14 eV/atom |
Br2Pt2 (2BrPt-2) | 0.28 eV/atom |
PtBr2 (1PtBr2-3) | 0.31 eV/atom |
Br2Pt2 (2BrPt-3) | 0.39 eV/atom |
Minimum eigenvalue of Hessian [eV/Ų] | -5.45 |
Property | Value |
---|---|
Total magnetic moment [μB] | 1.072 |
Magnetic anisotropy energy, xz [meV/unit cell] | -4.841 |
Magnetic anisotropy energy, yz [meV/unit cell] | -4.818 |
Heisenberg model | Value |
---|---|
Nearest neighbor exchange coupling [meV] | -8.907 |
Single-ion anisotropy (out-of-plane) [meV] | 0.000 |
Anisotropic exchange (out-of-plane) [meV] | -0.006 |
Maximum value of Sz at magnetic sites | 0.500 |
Number of nearest neighbors | 3 |
Atom index | Atom type | Local spin magnetic moment (μB) | Local orbital magnetic moment (μB) |
---|---|---|---|
0 | Pt | 0.268 | 0.057 |
1 | Pt | 0.268 | 0.057 |
2 | Br | 0.059 | -0.005 |
3 | Br | 0.059 | -0.005 |
4 | Br | 0.059 | -0.005 |
5 | Br | 0.059 | -0.005 |
6 | Br | 0.059 | -0.005 |
7 | Br | 0.059 | -0.005 |
Key values [eV] | |
---|---|
Band gap (PBE) | 0.000 |
Direct band gap (PBE) | 0.000 |
Fermi level wrt. vacuum (PBE) | -5.677 |
Atom No. | Chemical symbol | Charges [|e|] |
---|---|---|
0 | Pt | 0.42 |
1 | Pt | 0.42 |
2 | Br | -0.14 |
3 | Br | -0.14 |
4 | Br | -0.14 |
5 | Br | -0.14 |
6 | Br | -0.14 |
7 | Br | -0.14 |
Properties | |
---|---|
Interband polarizability (x) [Å] | 75.977 |
Interband polarizability (y) [Å] | 75.977 |
Interband polarizability (z) [Å] | 0.690 |
Plasma frequency (x) [eV Å0.5] | 3.189 |
Plasma frequency (y) [eV Å0.5] | 3.189 |
Miscellaneous details | |
---|---|
Unique ID | 2PtBr3-2 |
Number of atoms | 8 |
Number of species | 2 |
Formula | Pt2Br6 |
Reduced formula | PtBr3 |
Stoichiometry | AB3 |
Unit cell area [Å2] | 42.514 |
Original file-system folder | /home/niflheim2/cmr/C2DB-ASR/tree/AB3/PtBr3/Pt2Br6-3d465b394d27 |
Old uid | Pt2Br6-3d465b394d27 |
Space group (bulk in AA-stacking) | P-62m |
Space group number (bulk in AA-stacking) | 189 |
Point group | -6m2 |
Inversion symmetry | No |
Layer group number | 79 |
Layer group | p-62m |
2D Bravais type | Hexagonal (hp) |
Thickness [Å] | 3.294 |
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] | 2.518 |
Miscellaneous details | |
---|---|
Fermi level wrt. vacuum (PBE) [eV] | -5.677 |
minhessianeig | -5.451 |
Dynamically stable | Unknown |
Interband polarizability (x) [Å] | 75.977 |
Interband polarizability (y) [Å] | 75.977 |
Interband polarizability (z) [Å] | 0.690 |
Plasma frequency (x) [eV Å0.5] | 3.189 |
Plasma frequency (y) [eV Å0.5] | 3.189 |
Energy [eV] | -21.704 |
Magnetic | Yes |
Total magnetic moment [μB] | 1.072 |
Spin axis | z |
Magnetic anisotropy energy, xz [meV/unit cell] | -4.841 |
Magnetic anisotropy energy, yz [meV/unit cell] | -4.818 |
Nearest neighbor exchange coupling [meV] | -8.907 |
Anisotropic exchange (out-of-plane) [meV] | -0.006 |
Single-ion anisotropy (out-of-plane) [meV] | 0.000 |
Maximum value of Sz at magnetic sites | 0.500 |
Number of nearest neighbors | 3 |
Energy above convex hull [eV/atom] | 0.321 |
Heat of formation [eV/atom] | 0.064 |