Structure info | |
---|---|
Layer group | p2_1/m11 |
Layer group number | 15 |
Structure origin | Manti22_pushed |
Stability | |
---|---|
Energy above convex hull [eV/atom] | 0.000 |
Heat of formation [eV/atom] | -1.340 |
Dynamically stable | Yes |
Basic properties | |
---|---|
Magnetic | No |
Band gap (PBE) [eV] | 0.591 |
Band gap (HSE06) [eV] | 1.140 |
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 | Zr2Br4 |
Stoichiometry | AB2 |
Number of atoms | 6 |
Unit cell area [Å2] | 22.712 |
Thickness [Å] | 4.086 |
Zr2Br4 (2ZrBr2-1) | |
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Heat of formation [eV/atom] | -1.34 |
Energy above convex hull [eV/atom] | 0.00 |
Monolayers from C2DB | |
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Zr2Br6 (2ZrBr3-1) | -1.36 eV/atom |
Zr2Br4, (2ZrBr2-1) | -1.34 eV/atom |
ZrBr2 (1ZrBr2-1) | -1.34 eV/atom |
Zr2Br6 (2ZrBr3-2) | -1.33 eV/atom |
ZrBr2 (1ZrBr2-2) | -1.23 eV/atom |
Br2Zr2 (2BrZr-1) | -1.04 eV/atom |
Br2Zr2 (2BrZr-2) | -0.97 eV/atom |
Br16Zr18 (2Br8Zr9-1) | -0.88 eV/atom |
ZrBr2 (1ZrBr2-3) | -0.88 eV/atom |
Br12Zr13 (1Br12Zr13-1) | -0.81 eV/atom |
Br2Zr2 (2BrZr-3) | -0.58 eV/atom |
Br2Zr2 (2BrZr-4) | -0.34 eV/atom |
Minimum eigenvalue of Hessian [eV/Ų] | -0.00 |
Cij (N/m) | xx | yy | xy |
xx | 59.66 | 11.40 | 1.48 |
yy | 11.03 | 64.78 | -7.62 |
xy | 0.74 | -7.14 | 56.99 |
Stiffness tensor eigenvalues | |
Eigenvalue 0 | 47.30 N/m |
Eigenvalue 1 | 58.88 N/m |
Eigenvalue 2 | 75.24 N/m |
Key values [eV] | |
---|---|
Band gap (PBE) | 0.591 |
Direct band gap (PBE) | 0.632 |
Valence band maximum wrt. vacuum (PBE) | -4.336 |
Conduction band minimum wrt. vacuum (PBE) | -3.745 |
Property (VBM) | Value |
---|---|
Min eff. mass | 0.83 m0 |
Max eff. mass | 1.25 m0 |
DOS eff. mass | 1.02 m0 |
Crystal coordinates | [0.210, -0.210] |
Warping parameter | -0.001 |
Barrier height | > 47.5 meV |
Distance to barrier | > 0.0205 Å-1 |
Property (CBM) | Value |
---|---|
Min eff. mass | 0.35 m0 |
Max eff. mass | 3.56 m0 |
DOS eff. mass | 1.11 m0 |
Crystal coordinates | [0.674, -0.175] |
Warping parameter | 0.000 |
Barrier height | > 14.8 meV |
Distance to barrier | > 0.0205 Å-1 |
ZZrij | ux | uy | uz |
Px | 2.01 | -0.09 | -0.18 |
Py | -0.09 | 2.12 | -0.09 |
Pz | -0.02 | -0.01 | 0.35 |
ZBrij | ux | uy | uz |
Px | -0.64 | 0.39 | -0.02 |
Py | 0.38 | -1.09 | -0.01 |
Pz | -0.01 | -0.01 | -0.21 |
ZBrij | ux | uy | uz |
Px | -1.37 | -0.29 | 0.20 |
Py | -0.29 | -1.03 | 0.11 |
Pz | 0.03 | 0.02 | -0.13 |
ZBrij | ux | uy | uz |
Px | -0.64 | 0.39 | -0.02 |
Py | 0.38 | -1.09 | -0.01 |
Pz | -0.01 | -0.01 | -0.21 |
ZZrij | ux | uy | uz |
Px | 2.01 | -0.09 | -0.18 |
Py | -0.09 | 2.12 | -0.09 |
Pz | -0.02 | -0.01 | 0.35 |
ZBrij | ux | uy | uz |
Px | -1.37 | -0.29 | 0.20 |
Py | -0.29 | -1.03 | 0.11 |
Pz | 0.03 | 0.02 | -0.13 |
Atom No. | Chemical symbol | Charges [|e|] |
---|---|---|
0 | Zr | 1.29 |
1 | Br | -0.63 |
2 | Br | -0.63 |
3 | Zr | 1.28 |
4 | Br | -0.66 |
5 | Br | -0.66 |
Properties | |
---|---|
Interband polarizability (x) [Å] | 4.934 |
Interband polarizability (y) [Å] | 8.617 |
Interband polarizability (z) [Å] | 0.403 |
Static polarizability [Å] | |
---|---|
Phonons only (x) | 0.93 |
Phonons only (y) | 0.93 |
Phonons only (z) | 0.01 |
Total (phonons + electrons) (x) | 5.86 |
Total (phonons + electrons) (y) | 9.55 |
Total (phonons + electrons) (z) | 0.41 |
Miscellaneous details | |
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Unique ID | 2ZrBr2-1 |
Number of atoms | 6 |
Number of species | 2 |
Formula | Zr2Br4 |
Reduced formula | ZrBr2 |
Stoichiometry | AB2 |
Unit cell area [Å2] | 22.712 |
Original file-system folder | /home/niflheim2/cmr/C2DB-ASR/push-manti-tree/AB2/2/Zr2Br4-AB2-2-i-0 |
Old uid | Zr2Br4-9c4718823b56 |
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] | 4.086 |
Structure origin | Manti22_pushed |
Band gap (PBE) [eV] | 0.591 |
Direct band gap (PBE) [eV] | 0.632 |
gap_dir_nosoc | 0.634 |
Vacuum level [eV] | 3.766 |
Fermi level wrt. vacuum (PBE) [eV] | -4.041 |
Valence band maximum wrt. vacuum (PBE) [eV] | -4.336 |
Conduction band minimum wrt. vacuum (PBE) [eV] | -3.745 |
Miscellaneous details | |
---|---|
minhessianeig | -0.000 |
Dynamically stable | Yes |
Band gap (HSE06) [eV] | 1.140 |
Direct band gap (HSE06) [eV] | 1.177 |
Fermi level wrt. vacuum (HSE) [eV] | -3.917 |
Valence band maximum wrt. vacuum (HSE06) [eV] | -4.487 |
Conduction band minimum wrt. vacuum (HSE06) [eV] | -3.347 |
Interband polarizability (x) [Å] | 4.934 |
Interband polarizability (y) [Å] | 8.617 |
Interband polarizability (z) [Å] | 0.403 |
Static polarizability (phonons) (x) [Å] | 0.929 |
Static polarizability (phonons + electrons) (x) [Å] | 5.863 |
Static polarizability (phonons) (y) [Å] | 0.931 |
Static polarizability (phonons + electrons) (y) [Å] | 9.548 |
Static polarizability (phonons) (z) [Å] | 0.011 |
Static polarizability (phonons + electrons) (z) [Å] | 0.414 |
Energy [eV] | -29.181 |
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] | 0.000 |
Heat of formation [eV/atom] | -1.340 |