Final Magnetic Moment5.000 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-2.688 eVCalculated formation energy from the elements normalized to per atom in the unit cell. |
Energy Above Hull / Atom0.000 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. |
Density4.13 g/cm3The calculated bulk crystalline density, typically underestimated due calculated cell volumes overestimated on average by 3% (+/- 6%) |
Decomposes ToStable |
Band Gap0.777 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 MauguinPnma [62] |
Hall-P 2ac 2n |
Point Groupmmm |
Crystal Systemorthorhombic |
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%)
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] |
---|---|---|---|
AlN (mp-661) | <0 0 1> | <0 0 1> | 155.4 |
CeO2 (mp-20194) | <1 1 0> | <0 1 1> | 86.5 |
GaAs (mp-2534) | <1 0 0> | <1 0 0> | 167.9 |
GaAs (mp-2534) | <1 1 0> | <0 0 1> | 93.2 |
BaF2 (mp-1029) | <1 1 0> | <0 1 1> | 173.1 |
GaN (mp-804) | <1 1 0> | <0 1 1> | 86.5 |
GaN (mp-804) | <1 1 1> | <0 1 0> | 242.3 |
SiO2 (mp-6930) | <1 0 0> | <0 1 0> | 80.8 |
SiO2 (mp-6930) | <1 0 1> | <0 0 1> | 279.7 |
DyScO3 (mp-31120) | <0 0 1> | <0 0 1> | 31.1 |
DyScO3 (mp-31120) | <0 1 1> | <0 1 0> | 161.5 |
DyScO3 (mp-31120) | <1 0 0> | <1 0 1> | 89.5 |
DyScO3 (mp-31120) | <1 0 1> | <1 0 0> | 167.9 |
InAs (mp-20305) | <1 1 0> | <0 1 0> | 161.5 |
ZnSe (mp-1190) | <1 1 0> | <0 0 1> | 93.2 |
KTaO3 (mp-3614) | <1 0 0> | <0 1 1> | 259.6 |
CdS (mp-672) | <1 0 0> | <0 0 1> | 279.7 |
CdS (mp-672) | <1 0 1> | <1 1 0> | 233.0 |
CdS (mp-672) | <1 1 0> | <0 0 1> | 248.6 |
LiF (mp-1138) | <1 1 0> | <0 0 1> | 93.2 |
LaAlO3 (mp-2920) | <0 0 1> | <0 0 1> | 155.4 |
LaAlO3 (mp-2920) | <1 0 0> | <0 0 1> | 217.5 |
LaAlO3 (mp-2920) | <1 0 1> | <0 0 1> | 155.4 |
Te2W (mp-22693) | <0 1 0> | <1 0 1> | 268.6 |
Te2W (mp-22693) | <0 1 1> | <0 0 1> | 279.7 |
YVO4 (mp-19133) | <0 0 1> | <0 1 1> | 259.6 |
AlN (mp-661) | <1 0 0> | <1 1 0> | 233.0 |
AlN (mp-661) | <1 0 1> | <0 0 1> | 124.3 |
AlN (mp-661) | <1 1 0> | <0 1 0> | 80.8 |
AlN (mp-661) | <1 1 1> | <0 0 1> | 279.7 |
CeO2 (mp-20194) | <1 0 0> | <0 1 0> | 242.3 |
Te2Mo (mp-602) | <1 0 1> | <0 1 1> | 173.1 |
Ag (mp-124) | <1 0 0> | <0 0 1> | 279.7 |
Bi2Te3 (mp-34202) | <0 0 1> | <1 1 1> | 120.6 |
GaSe (mp-1943) | <0 0 1> | <0 0 1> | 279.7 |
GaN (mp-804) | <0 0 1> | <1 0 1> | 89.5 |
GaN (mp-804) | <1 0 1> | <0 0 1> | 248.6 |
SiO2 (mp-6930) | <1 1 0> | <0 0 1> | 93.2 |
KCl (mp-23193) | <1 1 0> | <0 1 1> | 173.1 |
DyScO3 (mp-31120) | <0 1 0> | <0 1 1> | 86.5 |
BN (mp-984) | <0 0 1> | <0 0 1> | 248.6 |
BN (mp-984) | <1 0 1> | <0 0 1> | 155.4 |
BN (mp-984) | <1 1 1> | <1 1 0> | 233.0 |
LiNbO3 (mp-3731) | <1 0 1> | <1 1 0> | 233.0 |
DyScO3 (mp-31120) | <1 1 0> | <0 1 1> | 259.6 |
InAs (mp-20305) | <1 1 1> | <1 0 0> | 251.9 |
ZnSe (mp-1190) | <1 0 0> | <1 0 0> | 167.9 |
KTaO3 (mp-3614) | <1 1 0> | <0 0 1> | 93.2 |
KTaO3 (mp-3614) | <1 1 1> | <0 0 1> | 279.7 |
CdS (mp-672) | <0 0 1> | <0 1 0> | 242.3 |
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 |
---|---|---|---|
Ca2AlVO5 (mvc-5113) | 0.2381 | 0.001 | 4 |
Ca2GaFeO5 (mvc-16585) | 0.0741 | 0.000 | 4 |
Ca2MnFeO5 (mvc-16540) | 0.1619 | 0.010 | 4 |
Ca2MnGaO5 (mp-630403) | 0.1575 | 0.000 | 4 |
Ca2MnFeO5 (mp-578993) | 0.1856 | 0.010 | 4 |
ReP4 (mp-27267) | 0.7435 | 0.000 | 2 |
TcP4 (mp-28026) | 0.7391 | 0.000 | 2 |
Mn2O3 (mp-565203) | 0.7317 | 0.000 | 2 |
Al2O3 (mp-642363) | 0.6710 | 0.279 | 2 |
PCl5 (mp-569410) | 0.7495 | 0.006 | 2 |
Ca2Ga2O5 (mp-16433) | 0.1925 | 0.033 | 3 |
Sr2In2O5 (mp-22512) | 0.3006 | 0.029 | 3 |
Ca2Al2O5 (mp-10444) | 0.2969 | 0.023 | 3 |
Ba2In2O5 (mp-20546) | 0.2918 | 0.000 | 3 |
Na2Fe2O5 (mp-764855) | 0.2489 | 0.105 | 3 |
Sr2AlGaNi2O7 (mvc-377) | 0.6634 | 0.160 | 5 |
Sr6Li2Cr2N8O (mp-565485) | 0.5689 | 0.246 | 5 |
Na2CoPO4F (mp-19563) | 0.6445 | 0.008 | 5 |
Li2CrPO4F (mp-763748) | 0.6324 | 0.052 | 5 |
Li4Nb2Fe3Sb3O16 (mp-766782) | 0.6291 | 0.143 | 5 |
Run TypeGGA+U |
Energy Cutoff520 eV |
# of K-pointsNone |
U ValuesFe: 5.3 eV |
PseudopotentialsVASP PAW: Ca_sv Ga_d Fe_pv O |
Final Energy/Atom-6.4536 eV |
Corrected Energy-257.3091 eV
-257.3091 eV = -232.3313 eV (uncorrected energy) - 14.0458 eV (MP Anion Correction) - 10.9320 eV (MP Advanced 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)