Structure info | |
---|---|
Layer group | ? |
Layer group number | -1 |
Structure origin | Americo23_ic |
Stability | |
---|---|
Energy above convex hull [eV/atom] | 0.199 |
Heat of formation [eV/atom] | -1.026 |
Dynamically stable | Unknown |
Basic properties | |
---|---|
Magnetic | No |
Band gap (PBE) [eV] | 0.000 |
Symmetries | |
---|---|
Layer group number | -1 |
Layer group | ? |
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 | Cl12Zr14 |
Stoichiometry | A6B7 |
Number of atoms | 26 |
Unit cell area [Å2] | 29.649 |
Thickness [Å] | 15.813 |
Cl12Zr14 (2Cl6Zr7-1) | |
---|---|
Heat of formation [eV/atom] | -1.03 |
Energy above convex hull [eV/atom] | 0.20 |
Monolayers from C2DB | |
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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 | 156.39 | 116.03 | 2.53 |
yy | 133.19 | 129.43 | -0.92 |
xy | -1.64 | 0.47 | 0.50 |
Stiffness tensor eigenvalues | |
Eigenvalue 0 | 0.70 N/m |
Eigenvalue 1 | 17.67 N/m |
Eigenvalue 2 | 267.95 N/m |
Key values [eV] | |
---|---|
Band gap (PBE) | 0.000 |
Direct band gap (PBE) | 0.000 |
Fermi level wrt. vacuum (PBE) | -3.953 |
Atom No. | Chemical symbol | Charges [|e|] |
---|---|---|
0 | Zr | 0.79 |
1 | Zr | 0.37 |
2 | Cl | -0.70 |
3 | Cl | -0.90 |
4 | Zr | 0.44 |
5 | Zr | 0.79 |
6 | Cl | -0.90 |
7 | Cl | -0.69 |
8 | Zr | 0.79 |
9 | Zr | 0.44 |
10 | Cl | -0.69 |
11 | Cl | -0.90 |
12 | Zr | 0.44 |
13 | Zr | 0.79 |
14 | Cl | -0.90 |
15 | Cl | -0.70 |
16 | Zr | 0.79 |
17 | Zr | 0.44 |
18 | Cl | -0.70 |
19 | Cl | -0.90 |
20 | Zr | 0.37 |
21 | Zr | 0.79 |
22 | Cl | -0.90 |
23 | Cl | -0.70 |
24 | Zr | 1.16 |
25 | Zr | 1.17 |
Miscellaneous details | |
---|---|
Unique ID | 2Cl6Zr7-1 |
Number of atoms | 26 |
Number of species | 2 |
Formula | Cl12Zr14 |
Reduced formula | Cl6Zr7 |
Stoichiometry | A6B7 |
Unit cell area [Å2] | 29.649 |
Original file-system folder | /home/niflheim2/cmr/C2DB-ASR/tree_intercalated/A6B7/Cl6Zr7/Cl12Zr14-d7e96f92c191 |
Old uid | Cl12Zr14-107fae29d0a6 |
Space group (bulk in AA-stacking) | P-31m |
Space group number (bulk in AA-stacking) | 162 |
Point group | -3m |
Inversion symmetry | Yes |
Layer group | ? |
Layer group number | -1 |
Thickness [Å] | 15.813 |
Miscellaneous details | |
---|---|
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] | 7.811 |
Fermi level wrt. vacuum (PBE) [eV] | -3.953 |
Dynamically stable | Unknown |
Energy [eV] | -151.741 |
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] | 0.199 |
Heat of formation [eV/atom] | -1.026 |