Final Magnetic Moment1.000 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-1.375 eVCalculated formation energy from the elements normalized to per atom in the unit cell. |
Energy Above Hull / Atom0.287 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. |
Density3.36 g/cm3The calculated bulk crystalline density, typically underestimated due calculated cell volumes overestimated on average by 3% (+/- 6%) |
Decomposes ToRb3FeO3 |
Band Gap0.970 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/c [14] |
Hall-P 2ybc |
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%)
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) | <1 0 1> | <0 1 0> | 284.7 |
AlN (mp-661) | <1 1 0> | <0 0 1> | 189.1 |
BaF2 (mp-1029) | <1 0 0> | <0 0 1> | 315.2 |
GaN (mp-804) | <1 0 0> | <0 0 1> | 252.2 |
GaN (mp-804) | <1 0 1> | <1 0 1> | 170.4 |
SiO2 (mp-6930) | <0 0 1> | <0 1 0> | 284.7 |
SiO2 (mp-6930) | <1 0 1> | <0 1 1> | 254.8 |
AlN (mp-661) | <1 0 0> | <0 0 1> | 63.0 |
DyScO3 (mp-31120) | <0 1 1> | <0 0 1> | 315.2 |
InAs (mp-20305) | <1 0 0> | <0 0 1> | 315.2 |
ZnSe (mp-1190) | <1 1 0> | <0 1 0> | 284.7 |
KTaO3 (mp-3614) | <1 1 1> | <0 0 1> | 252.2 |
GaAs (mp-2534) | <1 1 0> | <0 1 0> | 284.7 |
SiO2 (mp-6930) | <1 0 0> | <0 0 1> | 189.1 |
CdS (mp-672) | <1 0 0> | <1 0 1> | 170.4 |
LiF (mp-1138) | <1 1 0> | <0 1 0> | 284.7 |
Te2W (mp-22693) | <1 0 0> | <0 0 1> | 189.1 |
KCl (mp-23193) | <1 0 0> | <0 0 1> | 315.2 |
DyScO3 (mp-31120) | <1 0 0> | <0 1 0> | 284.7 |
Te2Mo (mp-602) | <1 1 0> | <0 0 1> | 189.1 |
Ag (mp-124) | <1 0 0> | <0 0 1> | 315.2 |
Ag (mp-124) | <1 1 0> | <1 0 0> | 144.8 |
KTaO3 (mp-3614) | <1 1 0> | <0 1 0> | 284.7 |
LiF (mp-1138) | <1 0 0> | <0 0 1> | 252.2 |
Te2W (mp-22693) | <0 0 1> | <0 0 1> | 315.2 |
BN (mp-984) | <1 0 0> | <0 0 1> | 189.1 |
BN (mp-984) | <1 0 1> | <0 1 0> | 284.7 |
YVO4 (mp-19133) | <0 0 1> | <0 0 1> | 252.2 |
YVO4 (mp-19133) | <1 1 1> | <0 0 1> | 252.2 |
Al (mp-134) | <1 1 0> | <0 1 0> | 284.7 |
Al (mp-134) | <1 1 1> | <0 0 1> | 252.2 |
BN (mp-984) | <0 0 1> | <0 1 0> | 284.7 |
LiGaO2 (mp-5854) | <0 0 1> | <0 0 1> | 189.1 |
LiGaO2 (mp-5854) | <0 1 1> | <0 0 1> | 126.1 |
TeO2 (mp-2125) | <1 0 0> | <1 0 -1> | 144.4 |
SiC (mp-7631) | <1 0 0> | <0 0 1> | 189.1 |
LiGaO2 (mp-5854) | <0 1 0> | <0 1 0> | 227.8 |
LiGaO2 (mp-5854) | <1 0 0> | <0 0 1> | 315.2 |
LiGaO2 (mp-5854) | <1 0 1> | <0 1 0> | 227.8 |
MgO (mp-1265) | <1 0 0> | <0 1 0> | 341.6 |
MgO (mp-1265) | <1 1 0> | <0 1 1> | 254.8 |
C (mp-66) | <1 1 1> | <0 1 0> | 284.7 |
GdScO3 (mp-5690) | <0 1 0> | <0 0 1> | 315.2 |
Mg (mp-153) | <1 0 1> | <1 0 1> | 170.4 |
TiO2 (mp-2657) | <1 0 0> | <0 0 1> | 315.2 |
TiO2 (mp-2657) | <1 1 0> | <0 1 0> | 341.6 |
C (mp-66) | <1 1 0> | <0 0 1> | 126.1 |
LaF3 (mp-905) | <1 1 0> | <0 0 1> | 189.1 |
GdScO3 (mp-5690) | <1 0 0> | <0 1 0> | 284.7 |
Mg (mp-153) | <0 0 1> | <0 0 1> | 315.2 |
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 |
---|---|---|---|
Li3BS3 (mp-5614) | 0.5697 | 0.000 | 3 |
Li3BO3 (mp-27275) | 0.3317 | 0.000 | 3 |
Na3CoO3 (mp-777919) | 0.5528 | 0.127 | 3 |
Cs4ZnO3 (mp-1019612) | 0.5952 | 0.000 | 3 |
Na3BO3 (mp-30975) | 0.6080 | 0.000 | 3 |
Li3Mn(BO3)2 (mp-770904) | 0.5588 | 0.028 | 4 |
LiVBO3 (mp-778756) | 0.5496 | 0.096 | 4 |
Li3Cr(BO3)2 (mp-769732) | 0.4550 | 0.054 | 4 |
NaLi2BO3 (mp-560189) | 0.5174 | 0.000 | 4 |
Li3Mn(BO3)2 (mp-771212) | 0.5066 | 0.176 | 4 |
Li4Mn2Fe(BO3)4 (mp-767650) | 0.7237 | 0.319 | 5 |
Li4MnFe2(BO3)4 (mp-767642) | 0.7346 | 0.055 | 5 |
Li2MnFe(BO3)2 (mp-773762) | 0.7338 | 0.019 | 5 |
Li2MnFe(BO3)2 (mp-850761) | 0.7407 | 0.018 | 5 |
Li2MnFe(BO3)2 (mp-781069) | 0.7218 | 0.018 | 5 |
Run TypeGGA+U |
Energy Cutoff520 eV |
# of K-pointsNone |
U ValuesFe: 5.3 eV |
PseudopotentialsVASP PAW: Rb_sv Fe_pv O |
Final Energy/Atom-4.4347 eV |
Corrected Energy-143.5315 eV
-143.5315 eV = -124.1720 eV (uncorrected energy) - 10.9320 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)