Final Magnetic Moment1.001 μBCalculated total magnetic moment for the unit cell within the magnetic ordering provided (see below). Typically accurate to the second digit. |
Magnetic OrderingFM |
Formation Energy / Atom-2.110 eVCalculated formation energy from the elements normalized to per atom in the unit cell. |
Energy Above Hull / Atom0.270 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. |
Density7.10 g/cm3The calculated bulk crystalline density, typically underestimated due calculated cell volumes overestimated on average by 3% (+/- 6%) |
Decomposes ToTa2Zn3O8 + Zn(FeO2)2 |
Band Gap1.701 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 MauguinP21/m [11] |
Hall-P 2yb |
Point Group2/m |
Crystal Systemmonoclinic |
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%)
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substrate material | substrate orientation | film orientation | MCIA† [Å2] |
---|---|---|---|
LaAlO3 (mp-2920) | <1 0 1> | <0 1 1> | 148.1 |
LaAlO3 (mp-2920) | <0 0 1> | <0 1 1> | 49.4 |
LaAlO3 (mp-2920) | <1 0 0> | <0 1 0> | 140.5 |
LaAlO3 (mp-2920) | <1 1 0> | <0 1 1> | 246.9 |
LaAlO3 (mp-2920) | <1 1 1> | <0 1 1> | 246.9 |
AlN (mp-661) | <0 0 1> | <0 1 0> | 84.3 |
AlN (mp-661) | <1 0 0> | <0 1 0> | 168.6 |
AlN (mp-661) | <1 1 0> | <0 0 1> | 81.2 |
AlN (mp-661) | <1 0 1> | <0 1 0> | 224.8 |
AlN (mp-661) | <1 1 1> | <0 1 1> | 197.5 |
CeO2 (mp-20194) | <1 1 0> | <1 0 0> | 41.2 |
CeO2 (mp-20194) | <1 0 0> | <1 0 1> | 58.3 |
CeO2 (mp-20194) | <1 1 1> | <0 0 1> | 203.0 |
BaF2 (mp-1029) | <1 0 0> | <0 1 0> | 365.3 |
BaF2 (mp-1029) | <1 1 0> | <1 0 0> | 164.8 |
GaN (mp-804) | <0 0 1> | <0 1 0> | 252.9 |
GaN (mp-804) | <1 0 1> | <0 0 1> | 284.2 |
GaN (mp-804) | <1 1 1> | <0 1 0> | 252.9 |
GaN (mp-804) | <1 0 0> | <0 1 1> | 49.4 |
GaN (mp-804) | <1 1 0> | <0 1 1> | 148.1 |
SiO2 (mp-6930) | <1 0 1> | <0 1 0> | 252.9 |
KCl (mp-23193) | <1 0 0> | <1 1 0> | 249.4 |
SiO2 (mp-6930) | <0 0 1> | <1 0 0> | 329.7 |
SiO2 (mp-6930) | <1 0 0> | <1 1 1> | 258.8 |
SiO2 (mp-6930) | <1 1 0> | <0 1 0> | 337.2 |
KCl (mp-23193) | <1 1 0> | <0 1 1> | 296.3 |
DyScO3 (mp-31120) | <0 1 1> | <1 0 0> | 206.1 |
DyScO3 (mp-31120) | <1 1 0> | <0 0 1> | 121.8 |
DyScO3 (mp-31120) | <0 0 1> | <1 0 0> | 123.6 |
DyScO3 (mp-31120) | <0 1 0> | <0 1 0> | 84.3 |
InAs (mp-20305) | <1 1 0> | <0 0 1> | 162.4 |
KTaO3 (mp-3614) | <1 1 0> | <0 1 0> | 140.5 |
CdS (mp-672) | <0 0 1> | <0 1 0> | 140.5 |
CdS (mp-672) | <1 0 0> | <1 1 1> | 258.8 |
CdS (mp-672) | <1 0 1> | <0 0 1> | 162.4 |
ZnSe (mp-1190) | <1 0 0> | <0 1 0> | 252.9 |
ZnSe (mp-1190) | <1 1 1> | <1 1 0> | 349.2 |
KTaO3 (mp-3614) | <1 0 0> | <0 1 0> | 252.9 |
Te2W (mp-22693) | <0 0 1> | <0 1 0> | 196.7 |
Te2W (mp-22693) | <0 1 0> | <0 0 1> | 162.4 |
YVO4 (mp-19133) | <0 0 1> | <0 0 1> | 162.4 |
LiF (mp-1138) | <1 0 0> | <0 1 0> | 224.8 |
LiF (mp-1138) | <1 1 0> | <0 1 0> | 140.5 |
TePb (mp-19717) | <1 0 0> | <0 1 0> | 224.8 |
TePb (mp-19717) | <1 1 0> | <0 1 1> | 246.9 |
TePb (mp-19717) | <1 1 1> | <0 1 1> | 148.1 |
Te2Mo (mp-602) | <1 0 0> | <0 0 1> | 162.4 |
Te2W (mp-22693) | <1 1 0> | <0 1 0> | 112.4 |
YVO4 (mp-19133) | <1 0 0> | <0 1 0> | 337.2 |
YVO4 (mp-19133) | <1 1 0> | <0 1 0> | 196.7 |
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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material | dissimilarity | Ehull | # of elements |
---|---|---|---|
ZnSnO3 (mvc-13441) | 0.2578 | 0.083 | 3 |
MgMoO3 (mvc-15644) | 0.2386 | 0.229 | 3 |
HfCoO3 (mp-765829) | 0.2403 | 0.095 | 3 |
CoSnO3 (mp-765815) | 0.2612 | 0.269 | 3 |
HfFeO3 (mp-769675) | 0.1818 | 0.063 | 3 |
TiZn2IrO6 (mvc-5646) | 0.1236 | 0.154 | 4 |
TaZn2CrO6 (mvc-4381) | 0.0925 | 0.113 | 4 |
TaTiZn2O6 (mvc-4183) | 0.1206 | 0.163 | 4 |
Zn2CoSbO6 (mvc-15492) | 0.1093 | 0.142 | 4 |
VZn2IrO6 (mvc-5825) | 0.1574 | 0.167 | 4 |
V3O5 (mp-714914) | 0.5717 | 0.004 | 2 |
V3O5 (mp-714911) | 0.5856 | 0.003 | 2 |
V3O5 (mp-622497) | 0.5769 | 0.004 | 2 |
Te2Ir (mp-569388) | 0.5519 | 0.000 | 2 |
V3O5 (mp-542441) | 0.5685 | 0.029 | 2 |
Li4CrSb(WO6)2 (mp-764950) | 0.4901 | 0.036 | 5 |
Li4CrTe2WO12 (mp-775509) | 0.4891 | 0.109 | 5 |
Li4MnSb2WO12 (mp-763536) | 0.4993 | 0.067 | 5 |
Li4CrTe(WO6)2 (mp-777147) | 0.4960 | 0.168 | 5 |
Li4CrSb(TeO6)2 (mp-781050) | 0.4876 | 0.048 | 5 |
Run TypeGGA+U |
Energy Cutoff520 eV |
# of K-pointsNone |
U ValuesFe: 5.3 eV |
PseudopotentialsVASP PAW: Ta_pv Zn Fe_pv O |
Final Energy/Atom-6.6686 eV |
Corrected Energy-146.1272 eV
Uncorrected energy = -133.3712 eV
Composition-based energy adjustment (-0.687 eV/atom x 12.0 atoms) = -8.2440 eV
Composition-based energy adjustment (-2.256 eV/atom x 2.0 atoms) = -4.5120 eV
Corrected energy = -146.1272 eV
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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)