Structure info | |
---|---|
Layer group | ? |
Layer group number | -1 |
Structure origin | Americo23_ic |
Stability | |
---|---|
Energy above convex hull [eV/atom] | 0.165 |
Heat of formation [eV/atom] | -1.479 |
Dynamically stable | Unknown |
Basic properties | |
---|---|
Magnetic | Yes |
Band gap (PBE) [eV] | 0.000 |
Symmetries | |
---|---|
Layer group number | -1 |
Layer group | ? |
Space group number (bulk in AA-stacking) | 164 |
Space group (bulk in AA-stacking) | P-3m1 |
Point group | -3m |
Inversion symmetry | Yes |
Structure data | |
---|---|
Formula | Zr9Cl16 |
Stoichiometry | A9B16 |
Number of atoms | 25 |
Unit cell area [Å2] | 40.028 |
Thickness [Å] | 10.540 |
Zr9Cl16 (1Zr9Cl16-1) | |
---|---|
Heat of formation [eV/atom] | -1.48 |
Energy above convex hull [eV/atom] | 0.17 |
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 | 139.20 | 32.79 | 0.03 |
yy | 34.68 | 136.84 | 0.04 |
xy | 0.03 | 0.04 | 105.87 |
Stiffness tensor eigenvalues | |
Eigenvalue 0 | 104.27 N/m |
Eigenvalue 1 | 105.87 N/m |
Eigenvalue 2 | 171.76 N/m |
Property | Value |
---|---|
Total magnetic moment [μB] | 2.097 |
Magnetic anisotropy energy, xz [meV/unit cell] | 0.721 |
Magnetic anisotropy energy, yz [meV/unit cell] | 0.721 |
Atom index | Atom type | Local spin magnetic moment (μB) | Local orbital magnetic moment (μB) |
---|---|---|---|
0 | Zr | 0.023 | -0.003 |
1 | Cl | 0.000 | 0.000 |
2 | Cl | 0.000 | 0.000 |
3 | Zr | 0.023 | -0.003 |
4 | Cl | -0.001 | -0.000 |
5 | Cl | -0.000 | 0.000 |
6 | Zr | 0.023 | -0.002 |
7 | Cl | 0.000 | -0.001 |
8 | Cl | 0.000 | 0.000 |
9 | Zr | 0.023 | -0.002 |
10 | Cl | 0.000 | 0.000 |
11 | Cl | 0.000 | 0.000 |
12 | Zr | -0.014 | 0.003 |
13 | Cl | 0.000 | 0.000 |
14 | Cl | 0.000 | 0.000 |
15 | Zr | -0.014 | 0.003 |
16 | Cl | 0.000 | -0.001 |
17 | Cl | 0.000 | 0.000 |
18 | Zr | 0.023 | -0.002 |
19 | Cl | -0.001 | -0.000 |
20 | Cl | -0.000 | 0.000 |
21 | Zr | 0.023 | -0.002 |
22 | Cl | 0.000 | 0.000 |
23 | Cl | 0.000 | 0.000 |
24 | Zr | 1.144 | -0.064 |
Key values [eV] | |
---|---|
Band gap (PBE) | 0.000 |
Direct band gap (PBE) | 0.000 |
Fermi level wrt. vacuum (PBE) | -3.342 |
Atom No. | Chemical symbol | Charges [|e|] |
---|---|---|
0 | Zr | 1.30 |
1 | Cl | -0.79 |
2 | Cl | -0.68 |
3 | Zr | 1.30 |
4 | Cl | -0.71 |
5 | Cl | -0.68 |
6 | Zr | 1.30 |
7 | Cl | -0.79 |
8 | Cl | -0.68 |
9 | Zr | 1.30 |
10 | Cl | -0.80 |
11 | Cl | -0.68 |
12 | Zr | 1.28 |
13 | Cl | -0.80 |
14 | Cl | -0.68 |
15 | Zr | 1.28 |
16 | Cl | -0.79 |
17 | Cl | -0.68 |
18 | Zr | 1.30 |
19 | Cl | -0.71 |
20 | Cl | -0.68 |
21 | Zr | 1.30 |
22 | Cl | -0.80 |
23 | Cl | -0.68 |
24 | Zr | 1.32 |
Miscellaneous details | |
---|---|
Unique ID | 1Zr9Cl16-1 |
Number of atoms | 25 |
Number of species | 2 |
Formula | Zr9Cl16 |
Reduced formula | Zr9Cl16 |
Stoichiometry | A9B16 |
Unit cell area [Å2] | 40.028 |
Original file-system folder | /home/niflheim2/cmr/C2DB-ASR/tree_intercalated/A9B16/Zr9Cl16/Zr9Cl16-350635e5fcd8 |
Old uid | Zr9Cl16-6141f22c7c4d |
Space group (bulk in AA-stacking) | P-3m1 |
Space group number (bulk in AA-stacking) | 164 |
Point group | -3m |
Inversion symmetry | Yes |
Layer group | ? |
Layer group number | -1 |
Thickness [Å] | 10.540 |
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] | 6.160 |
Fermi level wrt. vacuum (PBE) [eV] | -3.342 |
Dynamically stable | Unknown |
Energy [eV] | -132.171 |
Magnetic | Yes |
Total magnetic moment [μB] | 2.097 |
Spin axis | y |
Magnetic anisotropy energy, xz [meV/unit cell] | 0.721 |
Magnetic anisotropy energy, yz [meV/unit cell] | 0.721 |
Energy above convex hull [eV/atom] | 0.165 |
Heat of formation [eV/atom] | -1.479 |