Final Magnetic Moment3.999 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-3.447 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. |
Density8.41 g/cm3The calculated bulk crystalline density, typically underestimated due calculated cell volumes overestimated on average by 3% (+/- 6%) |
Decomposes ToStable |
Band Gap0.000 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 |
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 0 1> | 348.3 |
CeO2 (mp-20194) | <1 0 0> | <1 1 0> | 154.2 |
GaAs (mp-2534) | <1 0 0> | <1 1 0> | 308.3 |
BaF2 (mp-1029) | <1 1 1> | <0 1 0> | 271.7 |
GaN (mp-804) | <0 0 1> | <0 0 1> | 309.6 |
GaN (mp-804) | <1 0 0> | <0 1 0> | 217.4 |
GaN (mp-804) | <1 0 1> | <0 1 1> | 133.4 |
GaN (mp-804) | <1 1 0> | <0 1 0> | 326.1 |
GaN (mp-804) | <1 1 1> | <0 0 1> | 154.8 |
SiO2 (mp-6930) | <0 0 1> | <0 0 1> | 193.5 |
SiO2 (mp-6930) | <1 1 1> | <1 1 1> | 258.7 |
KCl (mp-23193) | <1 0 0> | <1 0 0> | 164.0 |
DyScO3 (mp-31120) | <0 0 1> | <1 0 0> | 328.0 |
DyScO3 (mp-31120) | <0 1 0> | <0 0 1> | 348.3 |
Te2W (mp-22693) | <0 0 1> | <0 1 1> | 66.7 |
Te2W (mp-22693) | <1 0 0> | <0 0 1> | 193.5 |
YVO4 (mp-19133) | <1 0 0> | <0 1 1> | 133.4 |
YVO4 (mp-19133) | <1 1 0> | <0 0 1> | 193.5 |
TePb (mp-19717) | <1 0 0> | <0 0 1> | 348.3 |
Te2Mo (mp-602) | <0 0 1> | <0 1 1> | 66.7 |
Te2Mo (mp-602) | <1 1 0> | <0 0 1> | 193.5 |
Te2Mo (mp-602) | <1 1 1> | <0 0 1> | 193.5 |
Ag (mp-124) | <1 0 0> | <1 1 0> | 154.2 |
Ag (mp-124) | <1 1 0> | <0 1 0> | 217.4 |
Bi2Te3 (mp-34202) | <0 0 1> | <0 0 1> | 270.9 |
BN (mp-984) | <0 0 1> | <0 0 1> | 270.9 |
BN (mp-984) | <1 0 0> | <1 0 0> | 273.3 |
BN (mp-984) | <1 0 1> | <0 0 1> | 309.6 |
BN (mp-984) | <1 1 0> | <0 0 1> | 270.9 |
BN (mp-984) | <1 1 1> | <0 0 1> | 270.9 |
LiNbO3 (mp-3731) | <0 0 1> | <1 1 0> | 231.2 |
LiNbO3 (mp-3731) | <1 0 0> | <1 0 0> | 218.7 |
LaAlO3 (mp-2920) | <0 0 1> | <0 1 1> | 200.1 |
AlN (mp-661) | <0 0 1> | <0 0 1> | 270.9 |
AlN (mp-661) | <1 0 0> | <0 0 1> | 193.5 |
CeO2 (mp-20194) | <1 1 0> | <0 1 0> | 163.0 |
BaF2 (mp-1029) | <1 0 0> | <0 0 1> | 38.7 |
BaF2 (mp-1029) | <1 1 0> | <0 1 0> | 54.3 |
KCl (mp-23193) | <1 1 0> | <0 0 1> | 116.1 |
DyScO3 (mp-31120) | <1 1 0> | <1 1 0> | 308.3 |
InAs (mp-20305) | <1 0 0> | <0 0 1> | 38.7 |
InAs (mp-20305) | <1 1 0> | <0 1 0> | 54.3 |
InAs (mp-20305) | <1 1 1> | <0 1 0> | 271.7 |
ZnSe (mp-1190) | <1 0 0> | <1 1 0> | 308.3 |
LiF (mp-1138) | <1 0 0> | <0 0 1> | 154.8 |
LiF (mp-1138) | <1 1 0> | <0 1 0> | 217.4 |
Bi2Se3 (mp-541837) | <0 0 1> | <0 0 1> | 309.6 |
MoS2 (mp-1434) | <0 0 1> | <0 0 1> | 309.6 |
MoS2 (mp-1434) | <1 0 0> | <0 0 1> | 270.9 |
MoS2 (mp-1434) | <1 0 1> | <0 0 1> | 270.9 |
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 |
---|---|---|---|
LaWN3 (mp-989630) | 0.1839 | 0.031 | 3 |
HfPbO3 (mp-755790) | 0.2445 | 0.014 | 3 |
BaUO3 (mp-35730) | 0.1788 | 0.000 | 3 |
Sr3GeO (mp-30950) | 0.2000 | 0.000 | 3 |
BaBiO3 (mp-559051) | 0.1941 | 0.000 | 3 |
Sr2CoReO6 (mp-687057) | 0.2452 | 0.027 | 4 |
Sr2CoTeO6 (mp-640531) | 0.1693 | 0.000 | 4 |
Sr2FeWO6 (mp-19266) | 0.2509 | 0.000 | 4 |
Sr2CoWO6 (mp-19207) | 0.2090 | 0.001 | 4 |
Sr2ZnReO6 (mp-559614) | 0.2208 | 0.041 | 4 |
IrO3 (mp-1097041) | 0.7326 | 0.000 | 2 |
SrLaFeRuO6 (mp-697833) | 0.3544 | 0.008 | 5 |
Ca3La5Mn7FeO24 (mp-694928) | 0.3599 | 0.132 | 5 |
CaLaMnFeO6 (mvc-16539) | 0.3980 | 0.057 | 5 |
CaLaMnFeO6 (mp-40066) | 0.3738 | 0.057 | 5 |
SrLaTiMnO6 (mp-690547) | 0.3919 | 0.092 | 5 |
Run TypeGGA |
Energy Cutoff520 eV |
# of K-pointsNone |
U Values-- |
PseudopotentialsVASP PAW: Ba_sv Pu O |
Final Energy/Atom-9.2320 eV |
Corrected Energy-193.0679 eV
-193.0679 eV = -184.6404 eV (uncorrected energy) - 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)