Final Magnetic Moment21.000 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-1.435 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. |
Density4.21 g/cm3The calculated bulk crystalline density, typically underestimated due calculated cell volumes overestimated on average by 3% (+/- 6%) |
Decomposes ToStable |
Band Gap0.249 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 MauguinR3c [167] |
Hall-R 3 2"c |
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] |
---|---|---|---|
GaAs (mp-2534) | <1 1 1> | <0 0 1> | 222.4 |
LaAlO3 (mp-2920) | <0 0 1> | <0 0 1> | 74.1 |
GaN (mp-804) | <0 0 1> | <0 0 1> | 222.4 |
KCl (mp-23193) | <1 1 1> | <0 0 1> | 74.1 |
KCl (mp-23193) | <1 1 0> | <0 0 1> | 296.5 |
ZnSe (mp-1190) | <1 1 1> | <0 0 1> | 222.4 |
CdS (mp-672) | <0 0 1> | <0 0 1> | 296.5 |
TePb (mp-19717) | <1 1 1> | <0 0 1> | 74.1 |
Te2Mo (mp-602) | <0 0 1> | <0 0 1> | 296.5 |
TePb (mp-19717) | <1 1 0> | <0 0 1> | 296.5 |
BN (mp-984) | <1 0 1> | <0 0 1> | 222.4 |
Bi2Te3 (mp-34202) | <0 0 1> | <0 0 1> | 222.4 |
CdTe (mp-406) | <1 0 0> | <0 0 1> | 222.4 |
MoS2 (mp-1434) | <0 0 1> | <0 0 1> | 222.4 |
CdTe (mp-406) | <1 1 1> | <0 0 1> | 74.1 |
SiC (mp-7631) | <0 0 1> | <0 0 1> | 74.1 |
MgO (mp-1265) | <1 1 1> | <0 0 1> | 222.4 |
TiO2 (mp-2657) | <1 0 0> | <0 0 1> | 222.4 |
GaP (mp-2490) | <1 1 1> | <0 0 1> | 222.4 |
InSb (mp-20012) | <1 0 0> | <0 0 1> | 222.4 |
InSb (mp-20012) | <1 1 1> | <0 0 1> | 74.1 |
SiC (mp-11714) | <0 0 1> | <0 0 1> | 74.1 |
MoSe2 (mp-1634) | <0 0 1> | <0 0 1> | 296.5 |
C (mp-48) | <1 0 1> | <0 0 1> | 296.5 |
NaCl (mp-22862) | <1 1 1> | <0 0 1> | 222.4 |
WS2 (mp-224) | <0 0 1> | <0 0 1> | 222.4 |
WSe2 (mp-1821) | <0 0 1> | <0 0 1> | 296.5 |
YAlO3 (mp-3792) | <1 0 1> | <0 0 1> | 148.3 |
SiC (mp-8062) | <1 1 1> | <0 0 1> | 296.5 |
YAlO3 (mp-3792) | <0 1 1> | <0 0 1> | 148.3 |
MgF2 (mp-1249) | <0 0 1> | <0 0 1> | 222.4 |
Ge (mp-32) | <1 1 1> | <0 0 1> | 222.4 |
LiAlO2 (mp-3427) | <1 0 0> | <0 0 1> | 296.5 |
Cu (mp-30) | <1 1 1> | <0 0 1> | 296.5 |
CaF2 (mp-2741) | <1 1 1> | <0 0 1> | 222.4 |
Fe2O3 (mp-24972) | <0 0 1> | <0 0 1> | 296.5 |
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 |
---|---|---|---|
SrPSe3 (mp-7198) | 0.3857 | 0.000 | 3 |
CaPS3 (mp-9789) | 0.3940 | 0.000 | 3 |
PPbSe3 (mp-20316) | 0.3830 | 0.000 | 3 |
EuPSe3 (mp-20742) | 0.3777 | 0.000 | 3 |
CaPSe3 (mp-11007) | 0.3470 | 0.000 | 3 |
Sr2CrClO4 (mp-693892) | 0.4799 | 0.000 | 4 |
KSrVO4 (mp-628859) | 0.4800 | 0.000 | 4 |
NaNdSiO4 (mp-13774) | 0.4653 | 0.000 | 4 |
NaLaSiO4 (mp-1020648) | 0.4535 | 0.000 | 4 |
NaEr(PS3)2 (mp-12384) | 0.3923 | 0.000 | 4 |
Ga2I3 (mp-636675) | 0.6502 | 0.000 | 2 |
InI2 (mp-29312) | 0.6111 | 0.000 | 2 |
GaBr2 (mp-650841) | 0.5898 | 0.011 | 2 |
GaCl2 (mp-568848) | 0.6362 | 0.000 | 2 |
GaBr2 (mp-28384) | 0.6491 | 0.000 | 2 |
K2HoPWO8 (mp-565678) | 0.6710 | 0.000 | 5 |
K2YbMoPO8 (mp-565817) | 0.6538 | 0.000 | 5 |
K2BiMoPO8 (mp-566924) | 0.6586 | 0.000 | 5 |
K2BiPWO8 (mp-566769) | 0.6508 | 0.001 | 5 |
NaYPO4F (mp-10804) | 0.6715 | 0.003 | 5 |
Run TypeGGA |
Energy Cutoff520 eV |
# of K-pointsNone |
U Values-- |
PseudopotentialsVASP PAW: Eu As S |
Final Energy/Atom-6.6644 eV |
Corrected Energy-183.8907 eV
-183.8907 eV = -173.2754 eV (uncorrected energy) - 10.6154 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)