Final Magnetic Moment10.000 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-2.513 eVCalculated formation energy from the elements normalized to per atom in the unit cell. |
Energy Above Hull / Atom0.089 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. |
Density5.43 g/cm3The calculated bulk crystalline density, typically underestimated due calculated cell volumes overestimated on average by 3% (+/- 6%) |
Decomposes ToCaWO4 + Fe2O3 + Ca3WO6 |
Band Gap1.770 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 MauguinR3m [160] |
HallR 3 2" |
Point Group3m |
Crystal Systemtrigonal |
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%)
Select an element to display a spectrum averaged over all sites of that element in the structure.
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Download spectra for every symmetrically equivalent absorption site in the structure.
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substrate material | substrate orientation | film orientation | MCIA† [Å2] |
---|---|---|---|
LaAlO3 (mp-2920) | <0 0 1> | <0 0 1> | 26.7 |
LaAlO3 (mp-2920) | <1 0 1> | <1 0 0> | 151.2 |
AlN (mp-661) | <1 0 1> | <0 0 1> | 320.7 |
CeO2 (mp-20194) | <1 0 0> | <1 0 0> | 151.2 |
CeO2 (mp-20194) | <1 1 0> | <0 0 1> | 213.8 |
LaAlO3 (mp-2920) | <1 0 0> | <0 0 1> | 213.8 |
AlN (mp-661) | <0 0 1> | <0 0 1> | 240.5 |
GaAs (mp-2534) | <1 1 1> | <0 0 1> | 240.5 |
GaN (mp-804) | <0 0 1> | <0 0 1> | 26.7 |
GaN (mp-804) | <1 0 1> | <0 0 1> | 294.0 |
GaN (mp-804) | <1 1 0> | <0 0 1> | 267.3 |
GaN (mp-804) | <1 1 1> | <1 0 1> | 153.5 |
ZnSe (mp-1190) | <1 1 1> | <0 0 1> | 240.5 |
KTaO3 (mp-3614) | <1 0 0> | <0 0 1> | 80.2 |
KTaO3 (mp-3614) | <1 1 0> | <0 0 1> | 160.4 |
KTaO3 (mp-3614) | <1 1 1> | <0 0 1> | 26.7 |
YVO4 (mp-19133) | <1 0 1> | <0 0 1> | 213.8 |
SiO2 (mp-6930) | <0 0 1> | <0 0 1> | 187.1 |
Ag (mp-124) | <1 1 1> | <0 0 1> | 347.4 |
DyScO3 (mp-31120) | <0 0 1> | <0 0 1> | 160.4 |
DyScO3 (mp-31120) | <0 1 0> | <0 0 1> | 347.4 |
DyScO3 (mp-31120) | <0 1 1> | <0 0 1> | 53.5 |
DyScO3 (mp-31120) | <1 1 0> | <0 0 1> | 320.7 |
GaSe (mp-1943) | <0 0 1> | <0 0 1> | 240.5 |
CdS (mp-672) | <0 0 1> | <0 0 1> | 106.9 |
LiF (mp-1138) | <1 0 0> | <0 0 1> | 294.0 |
LiF (mp-1138) | <1 1 1> | <0 0 1> | 347.4 |
Bi2Se3 (mp-541837) | <0 0 1> | <0 0 1> | 106.9 |
YVO4 (mp-19133) | <1 0 0> | <0 0 1> | 187.1 |
LiGaO2 (mp-5854) | <0 0 1> | <0 0 1> | 320.7 |
LiGaO2 (mp-5854) | <1 1 0> | <0 0 1> | 187.1 |
CdTe (mp-406) | <1 1 0> | <0 0 1> | 320.7 |
TeO2 (mp-2125) | <0 1 1> | <1 0 0> | 151.2 |
Te2Mo (mp-602) | <0 0 1> | <0 0 1> | 347.4 |
Bi2Te3 (mp-34202) | <0 0 1> | <0 0 1> | 320.7 |
LiTaO3 (mp-3666) | <0 0 1> | <0 0 1> | 320.7 |
BN (mp-984) | <0 0 1> | <0 0 1> | 294.0 |
BN (mp-984) | <1 0 0> | <0 0 1> | 347.4 |
LiNbO3 (mp-3731) | <0 0 1> | <0 0 1> | 320.7 |
TiO2 (mp-2657) | <1 0 0> | <0 0 1> | 294.0 |
C (mp-66) | <1 0 0> | <0 0 1> | 320.7 |
C (mp-66) | <1 1 1> | <0 0 1> | 347.4 |
MoS2 (mp-1434) | <0 0 1> | <0 0 1> | 26.7 |
Al (mp-134) | <1 0 0> | <0 0 1> | 80.2 |
Al (mp-134) | <1 1 0> | <0 0 1> | 160.4 |
Al (mp-134) | <1 1 1> | <0 0 1> | 26.7 |
LiGaO2 (mp-5854) | <1 0 0> | <0 0 1> | 106.9 |
LiGaO2 (mp-5854) | <1 0 1> | <0 0 1> | 320.7 |
GdScO3 (mp-5690) | <0 1 0> | <0 0 1> | 320.7 |
GdScO3 (mp-5690) | <0 1 1> | <0 0 1> | 53.5 |
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 |
---|---|---|---|
Na10(WO3)13 (mp-767914) | 0.3465 | 0.057 | 3 |
Na3(WO3)4 (mp-761808) | 0.3113 | 0.052 | 3 |
Na5(WO3)7 (mp-767812) | 0.2930 | 0.014 | 3 |
Na9(WO3)13 (mp-765145) | 0.3130 | 0.029 | 3 |
Na7(WO3)9 (mp-763805) | 0.3049 | 0.000 | 3 |
CaFeWO6 (mvc-10916) | 0.4835 | 0.149 | 4 |
Sr9LaTi10O30 (mp-695042) | 0.4681 | 0.000 | 4 |
SrNbFeO6 (mp-39995) | 0.5022 | 0.190 | 4 |
SrTaNO2 (mp-754505) | 0.4783 | 0.013 | 4 |
BaLa(CoO3)2 (mp-24855) | 0.4988 | 0.097 | 4 |
Mn4N (mp-637576) | 0.7118 | 1.987 | 2 |
Fe2O3 (mp-1068212) | 0.7072 | 0.860 | 2 |
Fe4P (mp-20885) | 0.7194 | 0.686 | 2 |
Ni4O (mp-1094082) | 0.7199 | 1.616 | 2 |
Ni4N (mp-1094090) | 0.7199 | 0.067 | 2 |
Ba3La7Mn2(Co4O15)2 (mp-694945) | 0.3830 | 0.225 | 5 |
Ba9La3Mg5Nb7O36 (mp-695214) | 0.4204 | 0.056 | 5 |
Ba2La3Ti2Cr3O15 (mp-705476) | 0.4472 | 0.041 | 5 |
Sr5Ca3Fe2(CoO4)6 (mp-1076260) | 0.4531 | 0.228 | 5 |
Ba3La7Mn(Co3O10)3 (mp-704461) | 0.4214 | 0.147 | 5 |
Na5Ca2Ce3Ti8Nb2O30 (mp-721094) | 0.5735 | 0.065 | 6 |
Run TypeGGA+U |
Energy Cutoff520 eV |
# of K-pointsNone |
U ValuesFe: 5.3 eVW: 6.2 eV |
PseudopotentialsVASP PAW: Ca_sv Fe_pv W_pv O |
Final Energy/Atom-7.0210 eV |
Corrected Energy-155.9942 eV
-155.9942 eV = -133.3987 eV (uncorrected energy) - 14.1680 eV (MP Advanced Correction) - 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)