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-3.302 eVCalculated formation energy from the elements normalized to per atom in the unit cell. |
Energy Above Hull / Atom0.003 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. |
Density6.38 g/cm3The calculated bulk crystalline density, typically underestimated due calculated cell volumes overestimated on average by 3% (+/- 6%) |
Decomposes ToSr2UO5 + MnO |
Band Gap1.137 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%)
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substrate material | substrate orientation | film orientation | MCIA† [Å2] |
---|---|---|---|
CeO2 (mp-20194) | <1 0 0> | <0 0 1> | 281.3 |
GaAs (mp-2534) | <1 0 0> | <0 1 1> | 241.8 |
GaAs (mp-2534) | <1 1 0> | <0 1 0> | 49.2 |
BaF2 (mp-1029) | <1 0 0> | <0 0 1> | 316.5 |
GaN (mp-804) | <0 0 1> | <0 1 0> | 245.9 |
GaN (mp-804) | <1 0 0> | <1 0 0> | 183.0 |
GaN (mp-804) | <1 0 1> | <1 0 1> | 172.3 |
GaN (mp-804) | <1 1 0> | <1 1 0> | 235.0 |
AlN (mp-661) | <0 0 1> | <0 0 1> | 175.8 |
AlN (mp-661) | <1 0 0> | <1 0 -1> | 249.6 |
GaN (mp-804) | <1 1 1> | <1 0 -1> | 149.7 |
AlN (mp-661) | <1 0 1> | <0 1 0> | 245.9 |
AlN (mp-661) | <1 1 0> | <0 1 0> | 295.0 |
AlN (mp-661) | <1 1 1> | <0 1 0> | 196.7 |
SiO2 (mp-6930) | <1 0 1> | <0 1 0> | 147.5 |
KCl (mp-23193) | <1 0 0> | <0 0 1> | 316.5 |
DyScO3 (mp-31120) | <0 0 1> | <0 1 0> | 98.3 |
DyScO3 (mp-31120) | <0 1 0> | <0 0 1> | 211.0 |
DyScO3 (mp-31120) | <1 0 0> | <0 0 1> | 140.7 |
DyScO3 (mp-31120) | <1 0 1> | <0 0 1> | 175.8 |
DyScO3 (mp-31120) | <1 1 0> | <0 0 1> | 316.5 |
InAs (mp-20305) | <1 0 0> | <0 0 1> | 316.5 |
ZnSe (mp-1190) | <1 0 0> | <0 1 1> | 241.8 |
ZnSe (mp-1190) | <1 1 0> | <0 1 0> | 49.2 |
ZnSe (mp-1190) | <1 1 1> | <0 1 0> | 344.2 |
KTaO3 (mp-3614) | <1 0 0> | <0 0 1> | 140.7 |
KTaO3 (mp-3614) | <1 1 0> | <1 0 -1> | 199.7 |
CdS (mp-672) | <0 0 1> | <0 1 0> | 245.9 |
CdS (mp-672) | <1 0 0> | <1 1 0> | 235.0 |
CdS (mp-672) | <1 0 1> | <0 1 0> | 344.2 |
LiF (mp-1138) | <1 0 0> | <1 1 0> | 235.0 |
LiF (mp-1138) | <1 1 0> | <0 1 0> | 49.2 |
LiF (mp-1138) | <1 1 1> | <0 0 1> | 175.8 |
Te2W (mp-22693) | <0 0 1> | <0 1 0> | 196.7 |
Te2W (mp-22693) | <0 1 0> | <1 1 0> | 156.7 |
Te2W (mp-22693) | <0 1 1> | <0 1 0> | 295.0 |
YVO4 (mp-19133) | <0 0 1> | <1 0 0> | 304.9 |
TePb (mp-19717) | <1 0 0> | <0 0 1> | 175.8 |
Ag (mp-124) | <1 0 0> | <0 0 1> | 35.2 |
Ag (mp-124) | <1 1 0> | <0 1 0> | 49.2 |
Ag (mp-124) | <1 1 1> | <0 1 1> | 60.5 |
Bi2Te3 (mp-34202) | <0 0 1> | <0 1 1> | 120.9 |
GaSe (mp-1943) | <0 0 1> | <0 0 1> | 316.5 |
GdScO3 (mp-5690) | <0 0 1> | <0 1 0> | 98.3 |
GdScO3 (mp-5690) | <1 0 0> | <0 0 1> | 140.7 |
GdScO3 (mp-5690) | <1 0 1> | <0 0 1> | 175.8 |
GdScO3 (mp-5690) | <1 1 0> | <0 0 1> | 316.5 |
Mg (mp-153) | <0 0 1> | <0 1 0> | 245.9 |
Mg (mp-153) | <1 0 0> | <1 0 0> | 183.0 |
Mg (mp-153) | <1 0 1> | <1 0 1> | 172.3 |
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 |
---|---|---|---|
NaSbO3 (mp-22212) | 0.1551 | 0.092 | 3 |
EuFeO3 (mp-540832) | 0.1532 | 0.000 | 3 |
CeGaO3 (mp-1019598) | 0.1514 | 0.134 | 3 |
KCaF3 (mp-5926) | 0.1279 | 0.000 | 3 |
KCdF3 (mp-9628) | 0.1424 | 0.000 | 3 |
La2MgTiO6 (mp-6457) | 0.1117 | 0.008 | 4 |
La2TiZnO6 (mp-558528) | 0.1304 | 0.043 | 4 |
Sr2UFeO6 (mp-566298) | 0.1312 | 0.010 | 4 |
La2MgRhO6 (mp-10320) | 0.1342 | 0.000 | 4 |
Sr2LuBiO6 (mp-23100) | 0.0918 | 0.000 | 4 |
FeSb3 (mp-971669) | 0.7170 | 0.000 | 2 |
Pb3O4 (mp-636813) | 0.6589 | 0.037 | 2 |
Mn5O8 (mp-18922) | 0.7488 | 0.008 | 2 |
CoSb3 (mp-1317) | 0.7352 | 0.000 | 2 |
SrLaMnRuO6 (mp-744086) | 0.1556 | 0.037 | 5 |
CaLaFeMoO6 (mvc-9015) | 0.1621 | 0.010 | 5 |
CaLaCrMoO6 (mvc-9974) | 0.1679 | 0.015 | 5 |
CaLaCrWO6 (mvc-9998) | 0.1617 | 0.062 | 5 |
CaLaCrSnO6 (mvc-9999) | 0.1745 | 0.034 | 5 |
Run TypeGGA+U |
Energy Cutoff520 eV |
# of K-pointsNone |
U ValuesMn: 3.9 eV |
PseudopotentialsVASP PAW: Sr_sv U Mn_pv O |
Final Energy/Atom-8.0570 eV |
Corrected Energy-172.9282 eV
-172.9282 eV = -161.1390 eV (uncorrected energy) - 8.4275 eV (MP Anion Correction) - 3.3617 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)