| Structure info | |
|---|---|
| Layer group | p-31m |
| Layer group number | 71 |
| Structure origin | Americo23_ic |
| Stability | |
|---|---|
| Energy above convex hull [eV/atom] | 0.135 |
| Heat of formation [eV/atom] | -1.138 |
| Dynamically stable | Unknown |
| Basic properties | |
|---|---|
| Magnetic | Yes |
| Band gap (PBE) [eV] | 0.000 |
| Symmetries | |
|---|---|
| 2D Bravais type | Hexagonal (hp) |
| Layer group number | 71 |
| Layer group | p-31m |
| Space group number (bulk in AA-stacking) | 162 |
| Space group (bulk in AA-stacking) | P-31m |
| Point group | -3m |
| Inversion symmetry | Yes |
| Structure data | |
|---|---|
| Formula | Zr13Cl12 |
| Stoichiometry | A12B13 |
| Number of atoms | 25 |
| Unit cell area [Å2] | 30.620 |
| Thickness [Å] | 15.197 |
| Cl12Zr13 (1Cl12Zr13-1) | |
|---|---|
| Heat of formation [eV/atom] | -1.14 |
| Energy above convex hull [eV/atom] | 0.14 |
| Monolayers from C2DB | |
|---|---|
| Zr2Cl6 (2ZrCl3-1) | -1.74 eV/atom |
| Zr2Cl6 (2ZrCl3-2) | -1.71 eV/atom |
| ZrCl2 (1ZrCl2-1) | -1.71 eV/atom |
| Zr2Cl4 (2ZrCl2-1) | -1.68 eV/atom |
| ZrCl2 (1ZrCl2-2) | -1.60 eV/atom |
| Zr9Cl16 (1Zr9Cl16-1) | -1.48 eV/atom |
| Zr10Cl16 (2Zr5Cl8-1) | -1.46 eV/atom |
| Cl2Zr2 (2ClZr-1) | -1.33 eV/atom |
| Cl2Zr2 (2ClZr-2) | -1.27 eV/atom |
| ZrCl2 (1ZrCl2-3) | -1.24 eV/atom |
| Cl12Zr13, (1Cl12Zr13-1) | -1.14 eV/atom |
| Cl12Zr14 (2Cl6Zr7-1) | -1.03 eV/atom |
| Cl2Zr2 (2ClZr-3) | -0.74 eV/atom |
| Cl2Zr2 (2ClZr-4) | -0.58 eV/atom |
| Cij (N/m) | xx | yy | xy |
| xx | 151.16 | 80.50 | 0.22 |
| yy | 78.28 | 149.50 | 0.15 |
| xy | 0.01 | 0.01 | 72.45 |
| Stiffness tensor eigenvalues | |
| Eigenvalue 0 | 70.94 N/m |
| Eigenvalue 1 | 72.45 N/m |
| Eigenvalue 2 | 229.72 N/m |
| Total magnetic moment [μB] | 2.197 |
| Magnetic anisotropy energy, xz [meV/unit cell] | -0.074 |
| Magnetic anisotropy energy, yz [meV/unit cell] | -0.074 |
| Atom index | Atom type | Local spin magnetic moment (μB) | Local orbital magnetic moment (μB) |
|---|---|---|---|
| 0 | Zr | 0.012 | -0.001 |
| 1 | Zr | 0.049 | -0.005 |
| 2 | Cl | 0.000 | 0.000 |
| 3 | Cl | 0.000 | -0.000 |
| 4 | Zr | 0.049 | -0.005 |
| 5 | Zr | 0.012 | -0.001 |
| 6 | Cl | 0.000 | -0.000 |
| 7 | Cl | 0.000 | 0.000 |
| 8 | Zr | 0.012 | -0.001 |
| 9 | Zr | 0.049 | -0.005 |
| 10 | Cl | 0.000 | 0.000 |
| 11 | Cl | 0.000 | -0.000 |
| 12 | Zr | -0.008 | -0.003 |
| 13 | Zr | 0.012 | -0.001 |
| 14 | Cl | 0.000 | -0.000 |
| 15 | Cl | 0.000 | 0.000 |
| 16 | Zr | 0.012 | -0.001 |
| 17 | Zr | -0.009 | -0.003 |
| 18 | Cl | 0.000 | 0.000 |
| 19 | Cl | 0.000 | -0.000 |
| 20 | Zr | 0.049 | -0.005 |
| 21 | Zr | 0.012 | -0.001 |
| 22 | Cl | 0.000 | -0.000 |
| 23 | Cl | 0.000 | 0.000 |
| 24 | Zr | 1.063 | -0.108 |
| Key values [eV] | |
|---|---|
| Band gap (PBE) | 0.000 |
| Direct band gap (PBE) | 0.000 |
| Fermi level wrt. vacuum (PBE) | -3.910 |
| Atom No. | Chemical symbol | Charges [|e|] |
|---|---|---|
| 0 | Zr | 0.77 |
| 1 | Zr | 0.49 |
| 2 | Cl | -0.70 |
| 3 | Cl | -0.81 |
| 4 | Zr | 0.49 |
| 5 | Zr | 0.76 |
| 6 | Cl | -0.81 |
| 7 | Cl | -0.70 |
| 8 | Zr | 0.76 |
| 9 | Zr | 0.49 |
| 10 | Cl | -0.70 |
| 11 | Cl | -0.81 |
| 12 | Zr | 0.60 |
| 13 | Zr | 0.76 |
| 14 | Cl | -0.81 |
| 15 | Cl | -0.70 |
| 16 | Zr | 0.76 |
| 17 | Zr | 0.60 |
| 18 | Cl | -0.70 |
| 19 | Cl | -0.81 |
| 20 | Zr | 0.49 |
| 21 | Zr | 0.76 |
| 22 | Cl | -0.81 |
| 23 | Cl | -0.70 |
| 24 | Zr | 1.36 |
| Miscellaneous details | |
|---|---|
| Unique ID | 1Cl12Zr13-1 |
| Number of atoms | 25 |
| Number of species | 2 |
| Formula | Zr13Cl12 |
| Reduced formula | Zr13Cl12 |
| Stoichiometry | A12B13 |
| Unit cell area [Å2] | 30.620 |
| Original file-system folder | /home/niflheim2/cmr/C2DB-ASR/tree_intercalated/A12B13/Cl12Zr13/Cl12Zr13-5565b2a682f0 |
| Old uid | Cl12Zr13-b340ea95eb28 |
| Space group (bulk in AA-stacking) | P-31m |
| Space group number (bulk in AA-stacking) | 162 |
| Point group | -3m |
| Inversion symmetry | Yes |
| Layer group number | 71 |
| Layer group | p-31m |
| 2D Bravais type | Hexagonal (hp) |
| Miscellaneous details | |
|---|---|
| Thickness [Å] | 15.197 |
| Structure origin | Americo23_ic |
| Band gap (PBE) [eV] | 0.000 |
| Direct band gap (PBE) [eV] | 0.000 |
| gap_dir_nosoc | 0.000 |
| Vacuum level [eV] | 7.331 |
| Fermi level wrt. vacuum (PBE) [eV] | -3.910 |
| Dynamically stable | Unknown |
| Energy [eV] | -146.119 |
| Magnetic | Yes |
| Total magnetic moment [μB] | 2.197 |
| Spin axis | z |
| Magnetic anisotropy energy, xz [meV/unit cell] | -0.074 |
| Magnetic anisotropy energy, yz [meV/unit cell] | -0.074 |
| Energy above convex hull [eV/atom] | 0.135 |
| Heat of formation [eV/atom] | -1.138 |