Final Magnetic Moment12.002 μBCalculated total magnetic moment for the unit cell within the magnetic ordering provided (see below). Typically accurate to the second digit. |
Magnetic OrderingFiM |
Formation Energy / Atom-3.092 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. |
Density7.09 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 |
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%)
substrate material | substrate orientation | film orientation | MCIA† [Å2] |
---|---|---|---|
C (mp-48) | <0 0 1> | <0 0 1> | 189.9 |
C (mp-48) | <1 0 0> | <0 0 1> | 341.8 |
C (mp-48) | <1 1 1> | <0 0 1> | 341.8 |
LaAlO3 (mp-2920) | <0 0 1> | <0 1 0> | 178.5 |
LaAlO3 (mp-2920) | <1 0 0> | <1 0 1> | 137.6 |
AlN (mp-661) | <0 0 1> | <0 1 0> | 133.9 |
AlN (mp-661) | <1 0 0> | <0 1 1> | 175.8 |
AlN (mp-661) | <1 0 1> | <0 0 1> | 189.9 |
AlN (mp-661) | <1 1 0> | <0 0 1> | 265.9 |
AlN (mp-661) | <1 1 1> | <0 0 1> | 113.9 |
CeO2 (mp-20194) | <1 0 0> | <0 0 1> | 189.9 |
CeO2 (mp-20194) | <1 1 0> | <0 0 1> | 341.8 |
GaAs (mp-2534) | <1 0 0> | <0 0 1> | 189.9 |
GaAs (mp-2534) | <1 1 1> | <0 1 0> | 178.5 |
BaF2 (mp-1029) | <1 0 0> | <0 1 0> | 312.4 |
BaF2 (mp-1029) | <1 1 0> | <0 1 0> | 223.2 |
SiO2 (mp-6930) | <1 1 0> | <0 0 1> | 189.9 |
SiO2 (mp-6930) | <1 1 1> | <0 1 0> | 223.2 |
KCl (mp-23193) | <1 0 0> | <0 1 0> | 312.4 |
KCl (mp-23193) | <1 1 0> | <0 1 0> | 223.2 |
DyScO3 (mp-31120) | <0 0 1> | <0 0 1> | 189.9 |
DyScO3 (mp-31120) | <0 1 0> | <0 1 1> | 175.8 |
DyScO3 (mp-31120) | <1 1 0> | <0 0 1> | 189.9 |
InAs (mp-20305) | <1 0 0> | <0 1 0> | 312.4 |
InAs (mp-20305) | <1 1 0> | <0 1 0> | 223.2 |
ZnSe (mp-1190) | <1 0 0> | <0 0 1> | 189.9 |
ZnSe (mp-1190) | <1 1 1> | <0 1 0> | 178.5 |
KTaO3 (mp-3614) | <1 0 0> | <0 0 1> | 189.9 |
KTaO3 (mp-3614) | <1 1 0> | <1 1 0> | 139.6 |
InP (mp-20351) | <1 1 0> | <0 0 1> | 151.9 |
InP (mp-20351) | <1 1 1> | <0 1 0> | 178.5 |
Te2W (mp-22693) | <0 0 1> | <0 1 0> | 44.6 |
Te2W (mp-22693) | <0 1 0> | <0 1 0> | 223.2 |
Te2W (mp-22693) | <0 1 1> | <0 1 1> | 58.6 |
Te2W (mp-22693) | <1 1 1> | <0 1 0> | 223.2 |
CdWO4 (mp-19387) | <0 1 1> | <0 1 0> | 312.4 |
CdWO4 (mp-19387) | <1 0 0> | <0 0 1> | 189.9 |
TePb (mp-19717) | <1 0 0> | <0 0 1> | 227.9 |
TePb (mp-19717) | <1 1 1> | <0 1 0> | 312.4 |
Te2Mo (mp-602) | <0 0 1> | <0 1 0> | 44.6 |
Te2Mo (mp-602) | <1 0 0> | <0 1 0> | 223.2 |
Te2Mo (mp-602) | <1 0 1> | <0 0 1> | 113.9 |
Ni (mp-23) | <1 0 0> | <0 0 1> | 38.0 |
Ni (mp-23) | <1 1 0> | <0 1 0> | 89.3 |
Ni (mp-23) | <1 1 1> | <0 0 1> | 189.9 |
BN (mp-984) | <0 0 1> | <0 1 0> | 267.8 |
BN (mp-984) | <1 0 0> | <0 1 0> | 312.4 |
BN (mp-984) | <1 1 0> | <0 0 1> | 341.8 |
Bi2Se3 (mp-541837) | <0 0 1> | <0 0 1> | 76.0 |
MoS2 (mp-1434) | <0 0 1> | <0 1 1> | 175.8 |
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 |
---|---|---|---|
SrY2O4 (mp-17275) | 0.0984 | 0.004 | 3 |
SrTm2O4 (mp-3446) | 0.0822 | 0.000 | 3 |
SrLu2O4 (mp-772820) | 0.1051 | 0.000 | 3 |
SrHo2O4 (mp-559385) | 0.1022 | 0.001 | 3 |
SrEr2O4 (mp-560445) | 0.0856 | 0.000 | 3 |
Ca5Sc2(CoO6)2 (mvc-13126) | 0.6746 | 0.038 | 4 |
FeBiSbS4 (mp-601716) | 0.7081 | 0.173 | 4 |
Na3Mn4(TeO6)2 (mp-565229) | 0.5300 | 0.000 | 4 |
Run TypeGGA |
Energy Cutoff520 eV |
# of K-pointsNone |
U Values-- |
PseudopotentialsVASP PAW: Eu Ba_sv O |
Final Energy/Atom-8.7268 eV |
Corrected Energy-255.5878 eV
-255.5878 eV = -244.3512 eV (uncorrected energy) - 11.2366 eV (MP Anion Correction)
|
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)