Structure info | |
---|---|
Layer group | p2_1/m11 |
Layer group number | 15 |
Structure origin | Manti22_pushed |
Stability | |
---|---|
Energy above convex hull [eV/atom] | 0.029 |
Heat of formation [eV/atom] | -1.676 |
Dynamically stable | Yes |
Basic properties | |
---|---|
Magnetic | No |
Band gap (PBE) [eV] | 0.596 |
Band gap (HSE06) [eV] | 1.161 |
Symmetries | |
---|---|
2D Bravais type | Rectangular (op) |
Layer group number | 15 |
Layer group | p2_1/m11 |
Space group number (bulk in AA-stacking) | 11 |
Space group (bulk in AA-stacking) | P2_1/m |
Point group | 2/m |
Inversion symmetry | Yes |
Structure data | |
---|---|
Formula | Zr2Cl4 |
Stoichiometry | AB2 |
Number of atoms | 6 |
Unit cell area [Å2] | 20.766 |
Thickness [Å] | 3.803 |
Zr2Cl4 (2ZrCl2-1) | |
---|---|
Heat of formation [eV/atom] | -1.68 |
Energy above convex hull [eV/atom] | 0.03 |
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] | -0.00 |
Cij (N/m) | xx | yy | xy |
xx | 62.37 | 11.88 | 1.14 |
yy | 11.63 | 69.12 | -9.64 |
xy | 0.46 | -8.82 | 60.62 |
Stiffness tensor eigenvalues | |
Eigenvalue 0 | 49.49 N/m |
Eigenvalue 1 | 62.08 N/m |
Eigenvalue 2 | 80.55 N/m |
Key values [eV] | |
---|---|
Band gap (PBE) | 0.596 |
Direct band gap (PBE) | 0.596 |
Valence band maximum wrt. vacuum (PBE) | -4.550 |
Conduction band minimum wrt. vacuum (PBE) | -3.954 |
Property (VBM) | Value |
---|---|
Min eff. mass | 0.73 m0 |
Max eff. mass | 1.38 m0 |
DOS eff. mass | 1.00 m0 |
Crystal coordinates | [0.205, -0.205] |
Warping parameter | -0.000 |
Barrier height | > 45.6 meV |
Distance to barrier | > 0.0213 Å-1 |
Property (CBM) | Value |
---|---|
Min eff. mass | 0.24 m0 |
Max eff. mass | 5.40 m0 |
DOS eff. mass | 1.14 m0 |
Crystal coordinates | [0.188, -0.188] |
Warping parameter | 0.000 |
Barrier height | > 10.6 meV |
Distance to barrier | > 0.0213 Å-1 |
ZZrij | ux | uy | uz |
Px | 2.13 | -0.07 | -0.19 |
Py | -0.07 | 2.22 | -0.10 |
Pz | -0.02 | -0.01 | 0.41 |
ZClij | ux | uy | uz |
Px | -0.64 | 0.40 | -0.00 |
Py | 0.40 | -1.11 | -0.00 |
Pz | -0.01 | -0.00 | -0.25 |
ZClij | ux | uy | uz |
Px | -1.49 | -0.33 | 0.19 |
Py | -0.33 | -1.11 | 0.10 |
Pz | 0.03 | 0.02 | -0.17 |
ZClij | ux | uy | uz |
Px | -0.64 | 0.40 | -0.00 |
Py | 0.40 | -1.11 | -0.00 |
Pz | -0.01 | -0.00 | -0.25 |
ZZrij | ux | uy | uz |
Px | 2.13 | -0.07 | -0.19 |
Py | -0.07 | 2.22 | -0.10 |
Pz | -0.02 | -0.01 | 0.41 |
ZClij | ux | uy | uz |
Px | -1.49 | -0.33 | 0.19 |
Py | -0.33 | -1.11 | 0.10 |
Pz | 0.03 | 0.02 | -0.17 |
Atom No. | Chemical symbol | Charges [|e|] |
---|---|---|
0 | Zr | 1.39 |
1 | Cl | -0.69 |
2 | Cl | -0.69 |
3 | Zr | 1.39 |
4 | Cl | -0.70 |
5 | Cl | -0.70 |
Properties | |
---|---|
Interband polarizability (x) [Å] | 4.457 |
Interband polarizability (y) [Å] | 8.256 |
Interband polarizability (z) [Å] | 0.356 |
Static polarizability [Å] | |
---|---|
Phonons only (x) | 1.03 |
Phonons only (y) | 1.00 |
Phonons only (z) | 0.02 |
Total (phonons + electrons) (x) | 5.48 |
Total (phonons + electrons) (y) | 9.26 |
Total (phonons + electrons) (z) | 0.37 |
Miscellaneous details | |
---|---|
Unique ID | 2ZrCl2-1 |
Number of atoms | 6 |
Number of species | 2 |
Formula | Zr2Cl4 |
Reduced formula | ZrCl2 |
Stoichiometry | AB2 |
Unit cell area [Å2] | 20.766 |
Original file-system folder | /home/niflheim2/cmr/C2DB-ASR/push-manti-tree/AB2/1/Zr2Cl4-AB2-1-a-0 |
Old uid | Zr2Cl4-05e387003989 |
Space group (bulk in AA-stacking) | P2_1/m |
Space group number (bulk in AA-stacking) | 11 |
Point group | 2/m |
Inversion symmetry | Yes |
Layer group number | 15 |
Layer group | p2_1/m11 |
2D Bravais type | Rectangular (op) |
Thickness [Å] | 3.803 |
Structure origin | Manti22_pushed |
Band gap (PBE) [eV] | 0.596 |
Direct band gap (PBE) [eV] | 0.596 |
gap_dir_nosoc | 0.597 |
Vacuum level [eV] | 3.823 |
Fermi level wrt. vacuum (PBE) [eV] | -4.252 |
Valence band maximum wrt. vacuum (PBE) [eV] | -4.550 |
Conduction band minimum wrt. vacuum (PBE) [eV] | -3.954 |
Miscellaneous details | |
---|---|
minhessianeig | -0.000 |
Dynamically stable | Yes |
Band gap (HSE06) [eV] | 1.161 |
Direct band gap (HSE06) [eV] | 1.195 |
Fermi level wrt. vacuum (HSE) [eV] | -4.119 |
Valence band maximum wrt. vacuum (HSE06) [eV] | -4.700 |
Conduction band minimum wrt. vacuum (HSE06) [eV] | -3.539 |
Interband polarizability (x) [Å] | 4.457 |
Interband polarizability (y) [Å] | 8.256 |
Interband polarizability (z) [Å] | 0.356 |
Static polarizability (phonons) (x) [Å] | 1.028 |
Static polarizability (phonons + electrons) (x) [Å] | 5.485 |
Static polarizability (phonons) (y) [Å] | 1.005 |
Static polarizability (phonons + electrons) (y) [Å] | 9.261 |
Static polarizability (phonons) (z) [Å] | 0.015 |
Static polarizability (phonons + electrons) (z) [Å] | 0.371 |
Energy [eV] | -32.004 |
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 |
topology | Not checked |
Energy above convex hull [eV/atom] | 0.029 |
Heat of formation [eV/atom] | -1.676 |