Structure info | |
---|---|
Layer group | p-31m |
Layer group number | 71 |
Structure origin | original03-18 |
ICSD id of parent bulk structure | ICSD 43292 |
Stability | |
---|---|
Energy above convex hull [eV/atom] | 0.055 |
Heat of formation [eV/atom] | -1.737 |
Dynamically stable | No |
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 | Zr2Cl6 |
Stoichiometry | AB3 |
Number of atoms | 8 |
Unit cell area [Å2] | 33.809 |
Thickness [Å] | 3.004 |
Zr2Cl6 (2ZrCl3-1) | |
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Heat of formation [eV/atom] | -1.74 |
Energy above convex hull [eV/atom] | 0.06 |
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 |
Minimum eigenvalue of Hessian [eV/Ų] | -8.60 |
Cij (N/m) | xx | yy | xy |
xx | -36.11 | 75.21 | -1.05 |
yy | 19.58 | 23.30 | -1.12 |
xy | 0.00 | -0.00 | -43.52 |
Stiffness tensor eigenvalues | |
Eigenvalue 0 | -54.94 N/m |
Eigenvalue 1 | -43.52 N/m |
Eigenvalue 2 | 42.12 N/m |
Property | Value |
---|---|
Total magnetic moment [μB] | 1.994 |
Magnetic anisotropy energy, xz [meV/unit cell] | 0.142 |
Magnetic anisotropy energy, yz [meV/unit cell] | 0.148 |
Heisenberg model | Value |
---|---|
Nearest neighbor exchange coupling [meV] | 71.874 |
Single-ion anisotropy (out-of-plane) [meV] | 0.000 |
Anisotropic exchange (out-of-plane) [meV] | -0.121 |
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 | Zr | 0.614 | -0.057 |
1 | Zr | 0.614 | -0.057 |
2 | Cl | 0.008 | -0.002 |
3 | Cl | 0.008 | 0.000 |
4 | Cl | 0.008 | 0.000 |
5 | Cl | 0.008 | -0.002 |
6 | Cl | 0.008 | 0.000 |
7 | Cl | 0.008 | 0.000 |
Key values [eV] | |
---|---|
Band gap (PBE) | 0.000 |
Direct band gap (PBE) | 0.000 |
Fermi level wrt. vacuum (PBE) | -4.527 |
Atom No. | Chemical symbol | Charges [|e|] |
---|---|---|
0 | Zr | 1.99 |
1 | Zr | 1.99 |
2 | Cl | -0.66 |
3 | Cl | -0.66 |
4 | Cl | -0.67 |
5 | Cl | -0.66 |
6 | Cl | -0.66 |
7 | Cl | -0.67 |
Properties | |
---|---|
Interband polarizability (x) [Å] | 15.706 |
Interband polarizability (y) [Å] | 15.706 |
Interband polarizability (z) [Å] | 0.319 |
Plasma frequency (x) [eV Å0.5] | 2.770 |
Plasma frequency (y) [eV Å0.5] | 2.770 |
Miscellaneous details | |
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Unique ID | 2ZrCl3-1 |
Number of atoms | 8 |
Number of species | 2 |
Formula | Zr2Cl6 |
Reduced formula | ZrCl3 |
Stoichiometry | AB3 |
Unit cell area [Å2] | 33.809 |
Original file-system folder | /home/niflheim2/cmr/C2DB-ASR/tree/AB3/ZrCl3/Zr2Cl6-a1c0918fe7f5 |
Old uid | Zr2Cl6-a1c0918fe7f5 |
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) |
Thickness [Å] | 3.004 |
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] | 3.149 |
Miscellaneous details | |
---|---|
Fermi level wrt. vacuum (PBE) [eV] | -4.527 |
minhessianeig | -8.604 |
Dynamically stable | No |
Interband polarizability (x) [Å] | 15.706 |
Interband polarizability (y) [Å] | 15.706 |
Interband polarizability (z) [Å] | 0.319 |
Plasma frequency (x) [eV Å0.5] | 2.770 |
Plasma frequency (y) [eV Å0.5] | 2.770 |
Energy [eV] | -39.409 |
ICSD id of parent bulk structure | ICSD 43292 |
Magnetic | Yes |
Total magnetic moment [μB] | 1.994 |
Spin axis | y |
Magnetic anisotropy energy, xz [meV/unit cell] | 0.142 |
Magnetic anisotropy energy, yz [meV/unit cell] | 0.148 |
Nearest neighbor exchange coupling [meV] | 71.874 |
Anisotropic exchange (out-of-plane) [meV] | -0.121 |
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] | 0.055 |
Heat of formation [eV/atom] | -1.737 |