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-3.551 eVCalculated formation energy from the elements normalized to per atom in the unit cell. |
Energy Above Hull / Atom0.007 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. |
Density4.99 g/cm3The calculated bulk crystalline density, typically underestimated due calculated cell volumes overestimated on average by 3% (+/- 6%) |
Decomposes ToLi3TaO4 + Ca4Ta2O9 + CaZrO3 + ZrO2 |
Band Gap3.939 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 [4] |
HallP 2yb |
Point Group2 |
Crystal Systemmonoclinic |
sign indicates spin ↑ ↓
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 0 1> | 354.7 |
LaAlO3 (mp-2920) | <1 0 0> | <0 0 1> | 225.7 |
AlN (mp-661) | <1 1 1> | <0 0 1> | 193.5 |
GaN (mp-804) | <0 0 1> | <0 1 0> | 88.8 |
GaN (mp-804) | <1 0 1> | <0 0 1> | 129.0 |
GaN (mp-804) | <1 1 0> | <0 1 0> | 88.8 |
SiO2 (mp-6930) | <1 1 0> | <0 1 1> | 94.5 |
KCl (mp-23193) | <1 1 0> | <0 1 0> | 177.6 |
AlN (mp-661) | <0 0 1> | <0 0 1> | 225.7 |
AlN (mp-661) | <1 0 0> | <0 0 1> | 322.4 |
AlN (mp-661) | <1 0 1> | <0 0 1> | 129.0 |
AlN (mp-661) | <1 1 0> | <0 0 1> | 193.5 |
CeO2 (mp-20194) | <1 0 0> | <0 1 0> | 88.8 |
CeO2 (mp-20194) | <1 1 0> | <0 0 1> | 129.0 |
GaAs (mp-2534) | <1 0 0> | <1 0 1> | 98.1 |
GaAs (mp-2534) | <1 1 0> | <1 0 0> | 92.6 |
DyScO3 (mp-31120) | <0 1 1> | <0 0 1> | 161.2 |
DyScO3 (mp-31120) | <1 0 0> | <1 0 0> | 92.6 |
DyScO3 (mp-31120) | <1 0 1> | <0 0 1> | 225.7 |
DyScO3 (mp-31120) | <1 1 0> | <1 1 0> | 128.3 |
ZnSe (mp-1190) | <1 0 0> | <1 0 1> | 98.1 |
ZnSe (mp-1190) | <1 1 0> | <1 0 0> | 92.6 |
SiO2 (mp-6930) | <1 0 0> | <0 0 1> | 193.5 |
SiO2 (mp-6930) | <1 0 1> | <0 0 1> | 290.2 |
KTaO3 (mp-3614) | <1 0 0> | <0 0 1> | 32.2 |
KTaO3 (mp-3614) | <1 1 1> | <0 0 1> | 161.2 |
CdS (mp-672) | <0 0 1> | <0 0 1> | 322.4 |
CdS (mp-672) | <1 0 0> | <0 0 1> | 290.2 |
CdS (mp-672) | <1 0 1> | <1 1 1> | 132.3 |
CdS (mp-672) | <1 1 1> | <1 1 0> | 256.6 |
LiF (mp-1138) | <1 0 0> | <0 1 0> | 266.3 |
LiF (mp-1138) | <1 1 0> | <1 0 0> | 92.6 |
LiF (mp-1138) | <1 1 1> | <0 0 1> | 225.7 |
DyScO3 (mp-31120) | <0 0 1> | <0 0 1> | 32.2 |
DyScO3 (mp-31120) | <0 1 0> | <0 1 0> | 88.8 |
Te2W (mp-22693) | <0 0 1> | <0 0 1> | 354.7 |
Te2W (mp-22693) | <0 1 1> | <0 1 1> | 283.4 |
KTaO3 (mp-3614) | <1 1 0> | <1 0 0> | 92.6 |
YVO4 (mp-19133) | <0 0 1> | <1 1 0> | 256.6 |
TePb (mp-19717) | <1 1 0> | <0 1 0> | 177.6 |
Ag (mp-124) | <1 1 1> | <0 0 1> | 290.2 |
Bi2Te3 (mp-34202) | <0 0 1> | <0 0 1> | 257.9 |
BN (mp-984) | <1 0 0> | <0 0 1> | 354.7 |
BN (mp-984) | <1 0 1> | <0 0 1> | 161.2 |
Bi2Se3 (mp-541837) | <0 0 1> | <0 0 1> | 322.4 |
Al (mp-134) | <1 0 0> | <0 0 1> | 32.2 |
Al (mp-134) | <1 1 0> | <1 0 0> | 92.6 |
Al (mp-134) | <1 1 1> | <0 0 1> | 161.2 |
LiGaO2 (mp-5854) | <0 0 1> | <0 0 1> | 193.5 |
LiGaO2 (mp-5854) | <1 0 0> | <0 1 0> | 177.6 |
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material | dissimilarity | Ehull | # of elements |
---|---|---|---|
Mg3V2O7 (mvc-3579) | 0.4522 | 0.077 | 3 |
Mg3Ti2O7 (mvc-15987) | 0.4473 | 0.070 | 3 |
CaSbO3 (mvc-3975) | 0.4270 | 0.111 | 3 |
Na3GdBr6 (mp-619747) | 0.4580 | 0.015 | 3 |
ScTiO3 (mp-754092) | 0.4344 | 0.098 | 3 |
Ca2TaBiO6 (mvc-4159) | 0.3925 | 0.088 | 4 |
Ca2SbWO6 (mvc-4138) | 0.3992 | 0.149 | 4 |
Ca2BiSbO6 (mvc-3973) | 0.3956 | 0.066 | 4 |
Ca2TaSbO6 (mvc-3970) | 0.3906 | 0.121 | 4 |
HoMgV2O6 (mvc-10206) | 0.3853 | 0.061 | 4 |
Pb3O4 (mp-636813) | 0.7496 | 0.037 | 2 |
Cr5S8 (mp-849084) | 0.7460 | 0.000 | 2 |
V3O5 (mp-622497) | 0.7410 | 0.000 | 2 |
Al2O3 (mp-642363) | 0.7470 | 0.279 | 2 |
Ti4O7 (mp-558097) | 0.7484 | 0.008 | 2 |
Mg11AlFeSi11O36 (mp-743592) | 0.4220 | 0.206 | 5 |
Mg3AlFe(SiO4)3 (mp-699146) | 0.4239 | 0.185 | 5 |
Ca16Zr9Ta7N7O41 (mp-677269) | 0.4241 | 0.049 | 5 |
LaMgFeSbO6 (mvc-9012) | 0.4564 | 0.072 | 5 |
LaMgCrBiO6 (mvc-9861) | 0.4866 | 0.173 | 5 |
Run TypeGGA |
Energy Cutoff520 eV |
# of K-pointsNone |
U Values-- |
PseudopotentialsVASP PAW: Li_sv Ca_sv Zr_sv Ta_pv O |
Final Energy/Atom-8.3649 eV |
Corrected Energy-351.4528 eV
-351.4528 eV = -334.5978 eV (uncorrected energy) - 16.8550 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)