Structure info | |
---|---|
Layer group | pmmn |
Layer group number | 46 |
Structure origin | original03-18 |
Stability | |
---|---|
Energy above convex hull [eV/atom] | 0.155 |
Heat of formation [eV/atom] | -2.482 |
Dynamically stable | Yes |
Basic properties | |
---|---|
Magnetic state | NM |
Band gap [eV] | 3.586 |
Band gap (HSE06) [eV] | 5.760 |
Zr2O6 (2ZrO3-1) | |
---|---|
Heat of formation [eV/atom] | -2.48 |
Energy above convex hull [eV/atom] | 0.15 |
Monolayers from C2DB | |
---|---|
ZrO2, (1ZrO2-1) | -3.30 eV/atom |
Zr4O8, (4ZrO2-1) | -3.14 eV/atom |
ZrO2, (1ZrO2-2) | -3.05 eV/atom |
ZrO2, (1ZrO2-3) | -2.75 eV/atom |
Zr2O6, (2ZrO3-1) | -2.48 eV/atom |
O2Zr2, (2OZr-1) | -2.23 eV/atom |
O2Zr2, (2OZr-2) | -2.05 eV/atom |
O2Zr2, (2OZr-3) | -1.95 eV/atom |
O2Zr2, (2OZr-4) | -1.81 eV/atom |
OZr, (1OZr-1) | -1.69 eV/atom |
Cij (N/m) | xx | yy | xy |
xx | 124.08 | 39.68 | -0.01 |
yy | 42.79 | 235.89 | 0.02 |
xy | -0.00 | 0.00 | 106.39 |
Stiffness tensor eigenvalues | |
Eigenvalue 0 | 106.39 N/m |
Eigenvalue 1 | 110.53 N/m |
Eigenvalue 2 | 249.43 N/m |
Property | Value |
---|---|
Minimum eigenvalue of Hessian [eV/Ų] | -0.00 |
DVB (eV) | xx | yy | xy |
Γ | -2.76 | 7.03 | 0.00 |
X | 1.34 | 7.50 | 0.00 |
S | 0.38 | 8.35 | 0.56 |
Y | -2.55 | 7.13 | 0.00 |
kVBM | -2.76 | 7.03 | 0.00 |
xx | yy | xy | |
Band Gap | 2.73 | -4.10 | 0.00 |
DCB (eV) | xx | yy | xy |
Γ | -0.09 | 7.95 | -0.00 |
X | -0.83 | 2.98 | -0.00 |
S | 1.64 | 6.33 | -0.11 |
Y | -0.70 | -8.90 | -0.00 |
kCBM | -0.04 | 2.94 | 0.00 |
Property (VBM) | Value |
---|---|
Min eff. mass | 1.79 m0 |
Max eff. mass | 14.08 m0 |
DOS eff. mass | 5.01 m0 |
Crystal coordinates | [-0.000, -0.059] |
Warping parameter | -0.001 |
Barrier height | 0.9 meV |
Distance to barrier | 0.0166 Å-1 |
Property (CBM) | Value |
---|---|
Min eff. mass | 0.85 m0 |
Max eff. mass | 1.17 m0 |
DOS eff. mass | 1.00 m0 |
Crystal coordinates | [-0.466, 0.000] |
Warping parameter | 0.001 |
Barrier height | 10.6 meV |
Distance to barrier | 0.00918 Å-1 |
Property | Value |
---|---|
KVP: Band gap (HSE06) [eV] | 5.76 |
KVP: Direct band gap (HSE06) [eV] | 5.78 |
Valence band maximum wrt. vacuum level (HSE06) | -9.02 eV |
Conduction band minimum wrt. vacuum level (HSE06) | -3.26 eV |
ZZrij | ux | uy | uz |
Px | 3.73 | 0.00 | -0.00 |
Py | 0.00 | 5.92 | 0.00 |
Pz | 0.00 | 0.00 | 1.22 |
ZOij | ux | uy | uz |
Px | -2.72 | -0.00 | 0.00 |
Py | -0.00 | -2.33 | -0.00 |
Pz | 0.00 | -0.00 | -0.59 |
ZOij | ux | uy | uz |
Px | -0.51 | 0.00 | 0.07 |
Py | 0.00 | -1.79 | -0.00 |
Pz | 0.16 | -0.00 | -0.32 |
ZOij | ux | uy | uz |
Px | -0.51 | -0.00 | -0.07 |
Py | -0.00 | -1.79 | -0.00 |
Pz | -0.16 | -0.00 | -0.32 |
ZZrij | ux | uy | uz |
Px | 3.73 | -0.00 | -0.00 |
Py | -0.00 | 5.92 | 0.00 |
Pz | 0.00 | 0.00 | 1.22 |
ZOij | ux | uy | uz |
Px | -2.72 | 0.00 | 0.00 |
Py | 0.00 | -2.33 | -0.00 |
Pz | 0.00 | -0.00 | -0.59 |
ZOij | ux | uy | uz |
Px | -0.51 | 0.00 | 0.07 |
Py | 0.00 | -1.79 | -0.00 |
Pz | 0.16 | -0.00 | -0.32 |
ZOij | ux | uy | uz |
Px | -0.51 | -0.00 | -0.07 |
Py | -0.00 | -1.79 | -0.00 |
Pz | -0.16 | -0.00 | -0.32 |
Properties | |
---|---|
Static interband polarizability at (x) [Å] | 1.539 |
Static interband polarizability at (y) [Å] | 2.047 |
Static interband polarizability at (z) [Å] | 0.370 |
Plasma frequency (x) [Å0.5] | 0.000 |
Plasma frequency (y) [Å0.5] | 0.000 |
Static polarizability | [Å] |
---|---|
Phonons only (x) | 2.56 |
Phonons only (y) | 5.26 |
Phonons only (z) | 0.10 |
Total (phonons + electrons) (x) | 4.10 |
Total (phonons + electrons) (y) | 7.30 |
Total (phonons + electrons) (z) | 0.47 |
Mode | Frequency (1/cm) | Degeneracy |
---|---|---|
Mode 1 | 2.8 | 1 |
Mode 2 | 0. | 2 |
Mode 3 | 102.6 | 1 |
Mode 4 | 130.6 | 2 |
Mode 5 | 189.1 | 1 |
Mode 6 | 210.4 | 1 |
Mode 7 | 351.5 | 1 |
Mode 8 | 353.8 | 1 |
Mode 9 | 356.1 | 1 |
Mode 10 | 401.4 | 1 |
Mode 11 | 406.1 | 1 |
Mode 12 | 418.1 | 1 |
Mode 13 | 436.8 | 1 |
Mode 14 | 444. | 1 |
Mode 15 | 450.8 | 2 |
Mode 16 | 462.3 | 1 |
Mode 17 | 494.8 | 1 |
Mode 18 | 590. | 1 |
Mode 19 | 620.6 | 1 |
Mode 20 | 916.7 | 2 |
# | Chemical symbol | Charges [|e|] |
---|---|---|
0 | Zr | 2.54 |
1 | Zr | 2.54 |
2 | O | -1.31 |
3 | O | -1.31 |
4 | O | -0.59 |
5 | O | -0.63 |
6 | O | -0.63 |
7 | O | -0.59 |
Miscellaneous details | |
---|---|
Unique ID | 2ZrO3-1 |
Number of atoms | 8 |
Number of species | 2 |
Formula | Zr2O6 |
Reduced formula | ZrO3 |
Stoichiometry | AB3 |
Unit cell area [Å2] | 13.329 |
Original file-system folder | /home/niflheim2/cmr/C2DB-ASR/tree/AB3/ZrO3/Zr2O6-04a84154f901 |
Magnetic state | NM |
Spin axis | z |
Old uid | Zr2O6-04a84154f901 |
Inversion symmetry | Yes |
Layer group | pmmn |
Layer group number | 46 |
Structure origin | original03-18 |
Band gap [eV] | 3.586 |
gap_dir | 3.709 |
gap_dir_nosoc | 3.712 |
Vacuum level [eV] | 4.641 |
Fermi level [eV] | -1.231 |
Miscellaneous details | |
---|---|
minhessianeig | -0.000 |
Dynamically stable | Yes |
Band gap (HSE06) [eV] | 5.760 |
gap_dir_hse | 5.780 |
vbm_hse | -4.383 |
cbm_hse | 1.376 |
Static interband polarizability at (x) [Å] | 1.539 |
Static interband polarizability at (y) [Å] | 2.047 |
Static interband polarizability at (z) [Å] | 0.370 |
Static polarizability (phonons) (x) [Å] | 2.558 |
Static polarizability (phonons + electrons) (x) [Å] | 4.097 |
Static polarizability (phonons) (y) [Å] | 5.257 |
Static polarizability (phonons + electrons) (y) [Å] | 7.304 |
Static polarizability (phonons) (z) [Å] | 0.098 |
Static polarizability (phonons + electrons) (z) [Å] | 0.468 |
Plasma frequency (x) [Å0.5] | 0.000 |
Plasma frequency (y) [Å0.5] | 0.000 |
Energy [eV] | -65.407 |
Energy above convex hull [eV/atom] | 0.155 |
Heat of formation [eV/atom] | -2.482 |