Final Magnetic Moment0.000 μBCalculated total magnetic moment for the unit cell within the magnetic ordering provided (see below). Typically accurate to the second digit. |
Magnetic OrderingNM |
Formation Energy / Atom-3.821 eVCalculated formation energy from the elements normalized to per atom in the unit cell. |
Energy Above Hull / Atom0.046 eVThe energy of decomposition of this material into the set of most stable materials at this chemical composition, in eV/atom. Stability is tested against all potential chemical combinations that result in the material's composition. For example, a Co2O3 structure would be tested for decomposition against other Co2O3 structures, against Co and O2 mixtures, and against CoO and O2 mixtures. |
Density6.25 g/cm3The calculated bulk crystalline density, typically underestimated due calculated cell volumes overestimated on average by 3% (+/- 6%) |
Decomposes ToCeO2 + ZrO2 |
Band Gap1.779 eVIn general, band gaps computed with common exchange-correlation functionals such as the LDA and GGA are severely underestimated. Typically the disagreement is reported to be ~50% in the literature. Some internal testing by the Materials Project supports these statements; typically, we find that band gaps are underestimated by ~40%. We additionally find that several known insulators are predicted to be metallic. |
Hermann MauguinC222 [21] |
HallC 2 2 |
Point Group222 |
Crystal Systemorthorhombic |
Calculated powder diffraction pattern; note that peak spacings may be affected due to inaccuracies in calculated cell volume, which is typically overestimated on average by 3% (+/- 6%)
substrate material | substrate orientation | film orientation | MCIA† [Å2] |
---|---|---|---|
C (mp-48) | <0 0 1> | <0 1 0> | 226.6 |
LaAlO3 (mp-2920) | <1 0 0> | <0 1 0> | 283.3 |
LaAlO3 (mp-2920) | <1 1 0> | <1 1 0> | 241.4 |
AlN (mp-661) | <0 0 1> | <0 1 0> | 170.0 |
AlN (mp-661) | <1 0 0> | <0 1 0> | 170.0 |
AlN (mp-661) | <1 1 0> | <1 1 0> | 80.5 |
AlN (mp-661) | <1 1 1> | <0 1 0> | 56.7 |
CeO2 (mp-20194) | <1 0 0> | <1 0 0> | 57.1 |
CeO2 (mp-20194) | <1 1 0> | <0 1 0> | 170.0 |
GaAs (mp-2534) | <1 1 0> | <0 1 0> | 283.3 |
BaF2 (mp-1029) | <1 1 0> | <1 1 0> | 160.9 |
SiO2 (mp-6930) | <1 1 0> | <0 1 0> | 226.6 |
KCl (mp-23193) | <1 1 0> | <1 1 0> | 241.4 |
DyScO3 (mp-31120) | <0 0 1> | <1 0 1> | 126.2 |
DyScO3 (mp-31120) | <0 1 0> | <0 1 0> | 170.0 |
DyScO3 (mp-31120) | <0 1 1> | <1 1 0> | 160.9 |
DyScO3 (mp-31120) | <1 0 0> | <0 1 0> | 283.3 |
DyScO3 (mp-31120) | <1 1 1> | <0 1 0> | 283.3 |
InAs (mp-20305) | <1 1 0> | <1 1 0> | 160.9 |
KTaO3 (mp-3614) | <1 0 0> | <1 0 0> | 285.6 |
InP (mp-20351) | <1 0 0> | <0 1 0> | 283.3 |
Te2W (mp-22693) | <0 1 0> | <1 1 0> | 160.9 |
CdWO4 (mp-19387) | <0 0 1> | <1 0 0> | 342.8 |
CdWO4 (mp-19387) | <0 1 0> | <1 0 0> | 342.8 |
CdWO4 (mp-19387) | <1 0 0> | <0 1 1> | 126.0 |
TePb (mp-19717) | <1 0 0> | <0 1 0> | 226.6 |
TePb (mp-19717) | <1 1 0> | <1 1 0> | 241.4 |
Te2Mo (mp-602) | <0 0 1> | <0 1 0> | 226.6 |
Te2Mo (mp-602) | <1 0 0> | <1 1 0> | 160.9 |
BN (mp-984) | <0 0 1> | <1 0 0> | 285.6 |
BN (mp-984) | <1 1 0> | <0 1 0> | 170.0 |
LiGaO2 (mp-5854) | <1 0 0> | <0 1 0> | 170.0 |
LiGaO2 (mp-5854) | <1 0 1> | <1 0 0> | 171.4 |
CdTe (mp-406) | <1 0 0> | <0 0 1> | 225.1 |
CdTe (mp-406) | <1 1 0> | <1 1 0> | 241.4 |
TeO2 (mp-2125) | <1 0 0> | <0 1 0> | 283.3 |
SiC (mp-7631) | <0 0 1> | <0 1 0> | 283.3 |
SiC (mp-7631) | <1 0 0> | <0 1 0> | 226.6 |
SiC (mp-7631) | <1 1 0> | <1 1 0> | 80.5 |
LiTaO3 (mp-3666) | <0 0 1> | <0 1 0> | 283.3 |
LiTaO3 (mp-3666) | <1 0 0> | <0 1 0> | 226.6 |
Fe3O4 (mp-19306) | <1 0 0> | <0 1 0> | 283.3 |
MgO (mp-1265) | <1 0 0> | <0 1 0> | 283.3 |
MgO (mp-1265) | <1 1 1> | <0 1 1> | 126.0 |
TiO2 (mp-2657) | <1 0 0> | <1 0 0> | 285.6 |
TiO2 (mp-2657) | <1 0 1> | <0 1 0> | 226.6 |
Ge3(BiO3)4 (mp-23560) | <1 0 0> | <0 0 1> | 112.5 |
Ge3(BiO3)4 (mp-23560) | <1 1 0> | <1 1 0> | 160.9 |
YVO4 (mp-19133) | <1 0 0> | <0 1 0> | 283.3 |
Mg (mp-153) | <1 0 0> | <0 1 0> | 170.0 |
A full elastic tensor has not been calculated for this material. Registered users can view statistical-learning-based predictions of this material's bulk and shear moduli.
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Piezoelectric Tensor eij (C/m2) |
|||||
---|---|---|---|---|---|
0.00000 | 0.00000 | 0.00000 | -1.13432 | 0.00000 | 0.00000 |
0.00000 | 0.00000 | 0.00000 | 0.00000 | -1.14298 | 0.00000 |
0.00000 | 0.00000 | 0.00000 | 0.00000 | 0.00000 | 0.77298 |
Piezoelectric Modulus ‖eij‖max1.14298 C/m2 |
Crystallographic Direction vmax |
---|
-0.00000 |
1.00000 |
0.00000 |
Dielectric Tensor εij∞ (electronic contribution) |
||
---|---|---|
6.77 | 0.00 | 0.00 |
0.00 | 6.61 | 0.00 |
0.00 | 0.00 | 6.54 |
Dielectric Tensor εij (total) |
||
---|---|---|
80.13 | 0.00 | 0.00 |
0.00 | 39.81 | 0.00 |
0.00 | 0.00 | 32.64 |
Polycrystalline dielectric constant
εpoly∞
6.64
|
Polycrystalline dielectric constant
εpoly
50.86
|
Refractive Index n2.58 |
Potentially ferroelectric?Unknown |
material | dissimilarity | Ehull | # of elements |
---|---|---|---|
MnZnF4 (mvc-3477) | 0.3525 | 0.070 | 3 |
HfZrO4 (mp-781634) | 0.3189 | 0.057 | 3 |
CeZr3O8 (mp-1019600) | 0.3383 | 0.045 | 3 |
Ce5Zr3O16 (mp-1019595) | 0.2277 | 0.040 | 3 |
Ce3ZrO8 (mp-1019591) | 0.3179 | 0.033 | 3 |
Cu9S5 (mp-685108) | 0.7475 | 0.103 | 2 |
PbF2 (mp-685150) | 0.6779 | 0.003 | 2 |
MnF2 (mp-615152) | 0.3892 | 0.052 | 2 |
BiO2 (mvc-9645) | 0.7478 | 0.072 | 2 |
Run TypeGGA |
Energy Cutoff520 eV |
# of K-pointsNone |
U Values-- |
PseudopotentialsVASP PAW: Ce Zr_sv O |
Final Energy/Atom-9.1741 eV |
Corrected Energy-231.4147 eV
-231.4147 eV = -220.1781 eV (uncorrected energy) - 11.2366 eV (MP Anion Correction)
|
Displaying lattice parameters for primitive cell; note that calculated cell volumes are typically overestimated on average by 3% (+/- 6%). Note the primitive cell may appear less symmetric than the conventional cell representation (see "Structure Type" selector below the 3d structure)