Structure info | |
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Layer group | p1 |
Layer group number | 1 |
Stability | |
---|---|
Energy above convex hull [eV/atom] | 0.094 |
Heat of formation [eV/atom] | -0.884 |
Dynamically stable | Unknown |
Basic properties | |
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Magnetic | No |
Band gap (PBE) [eV] | 0.000 |
Symmetries | |
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2D Bravais type | Oblique (mp) |
Layer group number | 1 |
Layer group | p1 |
Space group number (bulk in AA-stacking) | 1 |
Space group (bulk in AA-stacking) | P1 |
Point group | 1 |
Inversion symmetry | No |
Structure data | |
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Formula | Br16Zr18 |
Stoichiometry | A8B9 |
Number of atoms | 34 |
Unit cell area [Å2] | 42.387 |
Thickness [Å] | 18.428 |
Br16Zr18 (2Br8Zr9-1) | |
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Heat of formation [eV/atom] | -0.88 |
Energy above convex hull [eV/atom] | 0.09 |
Monolayers from C2DB | |
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Zr2Br6 (2ZrBr3-1) | -1.36 eV/atom |
Zr2Br4 (2ZrBr2-1) | -1.34 eV/atom |
ZrBr2 (1ZrBr2-1) | -1.34 eV/atom |
Zr2Br6 (2ZrBr3-2) | -1.33 eV/atom |
ZrBr2 (1ZrBr2-2) | -1.23 eV/atom |
Br2Zr2 (2BrZr-1) | -1.04 eV/atom |
Br2Zr2 (2BrZr-2) | -0.97 eV/atom |
Br16Zr18, (2Br8Zr9-1) | -0.88 eV/atom |
ZrBr2 (1ZrBr2-3) | -0.88 eV/atom |
Br12Zr13 (1Br12Zr13-1) | -0.81 eV/atom |
Br2Zr2 (2BrZr-3) | -0.58 eV/atom |
Br2Zr2 (2BrZr-4) | -0.34 eV/atom |
Key values [eV] | |
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Band gap (PBE) | 0.000 |
Direct band gap (PBE) | 0.000 |
Fermi level wrt. vacuum (PBE) | -3.757 |
Miscellaneous details | |
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Unique ID | 2Br8Zr9-1 |
Number of atoms | 34 |
Number of species | 2 |
Formula | Br16Zr18 |
Reduced formula | Br8Zr9 |
Stoichiometry | A8B9 |
Unit cell area [Å2] | 42.387 |
Original file-system folder | /home/niflheim2/cmr/C2DB-ASR/tree_intercalated/A8B9/Br8Zr9/Br16Zr18-3283aae7f372 |
Old uid | Br16Zr18-79c8331ec612 |
Space group (bulk in AA-stacking) | P1 |
Space group number (bulk in AA-stacking) | 1 |
Point group | 1 |
Inversion symmetry | No |
Layer group number | 1 |
Layer group | p1 |
2D Bravais type | Oblique (mp) |
Miscellaneous details | |
---|---|
Thickness [Å] | 18.428 |
Band gap (PBE) [eV] | 0.000 |
Direct band gap (PBE) [eV] | 0.000 |
gap_dir_nosoc | 0.000 |
Vacuum level [eV] | 6.710 |
Fermi level wrt. vacuum (PBE) [eV] | -3.757 |
Dynamically stable | Unknown |
Energy [eV] | -188.647 |
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] | 0.094 |
Heat of formation [eV/atom] | -0.884 |