Final Magnetic Moment1.004 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-2.608 eVCalculated formation energy from the elements normalized to per atom in the unit cell. |
Energy Above Hull / Atom0.163 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. |
Density6.95 g/cm3The calculated bulk crystalline density, typically underestimated due calculated cell volumes overestimated on average by 3% (+/- 6%) |
Decomposes ToTa2Zn3O8 + TiO2 + Zn |
Band Gap0.000 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) | <0 0 1> | <0 1 1> | 49.6 |
LaAlO3 (mp-2920) | <1 0 0> | <0 1 0> | 141.5 |
LaAlO3 (mp-2920) | <1 0 1> | <0 1 1> | 148.9 |
LaAlO3 (mp-2920) | <1 1 0> | <0 1 1> | 248.1 |
LaAlO3 (mp-2920) | <1 1 1> | <0 1 1> | 248.1 |
AlN (mp-661) | <0 0 1> | <0 1 0> | 84.9 |
AlN (mp-661) | <1 0 0> | <0 1 0> | 169.8 |
AlN (mp-661) | <1 0 1> | <0 1 0> | 226.4 |
AlN (mp-661) | <1 1 0> | <0 0 1> | 81.5 |
AlN (mp-661) | <1 1 1> | <0 1 1> | 198.5 |
CeO2 (mp-20194) | <1 0 0> | <1 0 1> | 58.1 |
CeO2 (mp-20194) | <1 1 0> | <1 0 0> | 41.1 |
CeO2 (mp-20194) | <1 1 1> | <0 0 1> | 203.8 |
GaAs (mp-2534) | <1 0 0> | <0 1 0> | 254.7 |
BaF2 (mp-1029) | <1 0 0> | <0 1 0> | 367.9 |
BaF2 (mp-1029) | <1 1 0> | <0 0 1> | 163.0 |
GaN (mp-804) | <0 0 1> | <0 1 0> | 254.7 |
GaN (mp-804) | <1 0 0> | <0 1 1> | 49.6 |
GaN (mp-804) | <1 0 1> | <1 0 0> | 246.8 |
GaN (mp-804) | <1 1 0> | <0 1 1> | 148.9 |
GaN (mp-804) | <1 1 1> | <0 1 0> | 254.7 |
SiO2 (mp-6930) | <0 0 1> | <0 0 1> | 326.1 |
SiO2 (mp-6930) | <1 0 0> | <1 1 1> | 258.5 |
SiO2 (mp-6930) | <1 0 1> | <0 1 0> | 254.7 |
SiO2 (mp-6930) | <1 1 0> | <1 0 1> | 290.5 |
KCl (mp-23193) | <1 0 0> | <0 1 1> | 248.1 |
KCl (mp-23193) | <1 1 0> | <0 1 1> | 297.7 |
DyScO3 (mp-31120) | <0 0 1> | <0 0 1> | 122.3 |
DyScO3 (mp-31120) | <0 1 0> | <0 1 0> | 84.9 |
DyScO3 (mp-31120) | <0 1 1> | <0 0 1> | 203.8 |
DyScO3 (mp-31120) | <1 1 0> | <0 0 1> | 122.3 |
InAs (mp-20305) | <1 1 0> | <0 0 1> | 163.0 |
InAs (mp-20305) | <1 1 1> | <1 0 0> | 329.1 |
ZnSe (mp-1190) | <1 0 0> | <0 1 0> | 254.7 |
ZnSe (mp-1190) | <1 1 1> | <1 1 0> | 349.5 |
Te2W (mp-22693) | <0 1 0> | <0 0 1> | 163.0 |
TePb (mp-19717) | <1 1 1> | <0 1 1> | 148.9 |
Te2Mo (mp-602) | <0 0 1> | <1 1 0> | 99.9 |
Te2Mo (mp-602) | <1 0 0> | <0 0 1> | 163.0 |
GaSe (mp-1943) | <0 0 1> | <0 1 0> | 198.1 |
GaSe (mp-1943) | <1 0 1> | <0 0 1> | 285.3 |
BN (mp-984) | <1 0 1> | <0 1 0> | 311.3 |
BN (mp-984) | <1 1 0> | <0 0 1> | 163.0 |
BN (mp-984) | <1 1 1> | <0 0 1> | 163.0 |
LiNbO3 (mp-3731) | <0 0 1> | <0 1 0> | 141.5 |
LiNbO3 (mp-3731) | <1 0 0> | <0 1 1> | 148.9 |
Bi2Se3 (mp-541837) | <0 0 1> | <1 1 0> | 349.5 |
LiGaO2 (mp-5854) | <1 0 1> | <0 1 0> | 226.4 |
CdTe (mp-406) | <1 0 0> | <0 1 0> | 226.4 |
CdTe (mp-406) | <1 1 0> | <0 1 1> | 248.1 |
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material | dissimilarity | Ehull | # of elements |
---|---|---|---|
TiZnO3 (mvc-3788) | 0.2469 | 0.104 | 3 |
VZnO3 (mvc-15883) | 0.2917 | 0.080 | 3 |
HfFeO3 (mp-769675) | 0.2469 | 0.063 | 3 |
HfMnO3 (mp-776496) | 0.3008 | 0.032 | 3 |
TiFeO3 (mp-25002) | 0.2604 | 0.072 | 3 |
TiZn2IrO6 (mvc-5646) | 0.1794 | 0.154 | 4 |
TaZn2FeO6 (mvc-4396) | 0.1206 | 0.105 | 4 |
TaZn2CrO6 (mvc-4381) | 0.0808 | 0.113 | 4 |
Zn2CoSbO6 (mvc-15492) | 0.1715 | 0.131 | 4 |
VZn2IrO6 (mvc-5825) | 0.1856 | 0.167 | 4 |
Te2Ir (mp-569388) | 0.5697 | 0.000 | 2 |
V3O5 (mp-542441) | 0.5841 | 0.029 | 2 |
Ti3O5 (mp-556754) | 0.5922 | 0.013 | 2 |
Ti4O7 (mp-12205) | 0.5843 | 0.005 | 2 |
Ti4O7 (mp-558097) | 0.5875 | 0.005 | 2 |
Li4CrSb(WO6)2 (mp-764950) | 0.4736 | 0.037 | 5 |
Li4CrTe2WO12 (mp-775509) | 0.4805 | 0.109 | 5 |
Li4MnSb2WO12 (mp-763536) | 0.4845 | 0.069 | 5 |
Li4CrTe(WO6)2 (mp-777147) | 0.4719 | 0.075 | 5 |
Li4CrSb(TeO6)2 (mp-781050) | 0.4794 | 0.048 | 5 |
Run TypeGGA |
Energy Cutoff520 eV |
# of K-pointsNone |
U Values-- |
PseudopotentialsVASP PAW: Ta_pv Ti_pv Zn O |
Final Energy/Atom-7.3828 eV |
Corrected Energy-156.0836 eV
-156.0836 eV = -147.6562 eV (uncorrected energy) - 8.4275 eV (MP Anion Correction)
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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)