Final Magnetic Moment0.000 μBCalculated total magnetic moment for the unit cell within the magnetic ordering provided (see below). Typically accurate to the second digit. |
Magnetic OrderingAFM |
Formation Energy / Atom-2.829 eVCalculated formation energy from the elements normalized to per atom in the unit cell. |
Energy Above Hull / Atom0.017 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. |
Density6.07 g/cm3The calculated bulk crystalline density, typically underestimated due calculated cell volumes overestimated on average by 3% (+/- 6%) |
Decomposes ToSr2Sb2O7 + La5Mn5O16 + SrO + Sb |
Band Gap1.842 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 MauguinPc [7] |
HallP 2yc |
Point Groupm |
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%)
substrate material | substrate orientation | film orientation | MCIA† [Å2] |
---|---|---|---|
LaAlO3 (mp-2920) | <0 0 1> | <1 0 -1> | 334.2 |
GaAs (mp-2534) | <1 1 0> | <0 1 0> | 46.7 |
GaN (mp-804) | <0 0 1> | <0 1 1> | 115.0 |
SiO2 (mp-6930) | <1 0 0> | <1 1 0> | 224.2 |
DyScO3 (mp-31120) | <0 0 1> | <0 1 0> | 93.3 |
DyScO3 (mp-31120) | <0 1 1> | <1 1 0> | 224.2 |
DyScO3 (mp-31120) | <1 1 0> | <1 1 -1> | 66.8 |
ZnSe (mp-1190) | <1 0 0> | <0 0 1> | 33.6 |
ZnSe (mp-1190) | <1 1 0> | <0 1 0> | 46.7 |
ZnSe (mp-1190) | <1 1 1> | <0 1 0> | 233.3 |
KTaO3 (mp-3614) | <1 0 0> | <0 0 1> | 33.6 |
KTaO3 (mp-3614) | <1 1 0> | <0 1 0> | 46.7 |
KTaO3 (mp-3614) | <1 1 1> | <0 1 1> | 57.5 |
CdS (mp-672) | <1 0 0> | <0 0 1> | 201.4 |
CdS (mp-672) | <1 0 1> | <0 1 0> | 233.3 |
CdS (mp-672) | <1 1 1> | <1 1 -1> | 267.1 |
LiF (mp-1138) | <1 0 0> | <0 0 1> | 33.6 |
LiF (mp-1138) | <1 1 0> | <0 1 0> | 46.7 |
LiF (mp-1138) | <1 1 1> | <0 1 1> | 57.5 |
Te2W (mp-22693) | <0 1 1> | <0 1 0> | 280.0 |
AlN (mp-661) | <0 0 1> | <1 0 -1> | 238.7 |
YVO4 (mp-19133) | <0 0 1> | <1 1 -1> | 267.1 |
TePb (mp-19717) | <1 1 0> | <0 1 0> | 186.7 |
AlN (mp-661) | <1 0 0> | <0 0 1> | 234.9 |
AlN (mp-661) | <1 0 1> | <1 1 -1> | 200.3 |
AlN (mp-661) | <1 1 0> | <1 1 0> | 224.2 |
AlN (mp-661) | <1 1 1> | <0 0 1> | 201.4 |
CeO2 (mp-20194) | <1 0 0> | <1 1 -1> | 267.1 |
GaAs (mp-2534) | <1 0 0> | <0 0 1> | 33.6 |
GaAs (mp-2534) | <1 1 1> | <0 1 0> | 233.3 |
Te2Mo (mp-602) | <0 0 1> | <0 0 1> | 302.0 |
Ag (mp-124) | <1 0 0> | <0 0 1> | 33.6 |
Ag (mp-124) | <1 1 0> | <1 0 -1> | 47.7 |
Ag (mp-124) | <1 1 1> | <0 1 1> | 57.5 |
GaN (mp-804) | <1 0 0> | <1 0 -1> | 191.0 |
GaN (mp-804) | <1 0 1> | <0 0 1> | 201.4 |
GaN (mp-804) | <1 1 0> | <0 1 0> | 233.3 |
GaN (mp-804) | <1 1 1> | <1 1 0> | 149.5 |
SiO2 (mp-6930) | <0 0 1> | <0 1 1> | 172.4 |
SiO2 (mp-6930) | <1 0 1> | <0 1 0> | 140.0 |
DyScO3 (mp-31120) | <0 1 0> | <1 1 -1> | 133.5 |
GaSe (mp-1943) | <0 0 1> | <0 1 1> | 115.0 |
DyScO3 (mp-31120) | <1 0 0> | <0 1 0> | 46.7 |
DyScO3 (mp-31120) | <1 0 1> | <1 0 0> | 58.4 |
InAs (mp-20305) | <1 0 0> | <0 0 1> | 302.0 |
BN (mp-984) | <0 0 1> | <0 1 1> | 115.0 |
LiNbO3 (mp-3731) | <1 0 1> | <1 0 0> | 233.5 |
BN (mp-984) | <1 0 1> | <0 1 0> | 186.7 |
BN (mp-984) | <1 1 0> | <0 1 1> | 229.9 |
BN (mp-984) | <1 1 1> | <0 1 0> | 233.3 |
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 |
---|---|---|---|
SrBiO3 (mp-29164) | 0.2424 | 0.000 | 3 |
LaVO3 (mp-19350) | 0.2179 | 0.000 | 3 |
CdGeO3 (mp-13003) | 0.2360 | 0.118 | 3 |
KCaF3 (mp-5926) | 0.2473 | 0.000 | 3 |
NdMnO3 (mp-565535) | 0.2445 | 0.000 | 3 |
Ca2VWO6 (mvc-5055) | 0.1760 | 0.027 | 4 |
La2TiZnO6 (mp-558528) | 0.1625 | 0.043 | 4 |
La2MnVO6 (mp-565856) | 0.1761 | 0.046 | 4 |
Sr2UMnO6 (mp-566908) | 0.1781 | 0.179 | 4 |
Ca2MgWO6 (mp-19324) | 0.1630 | 0.000 | 4 |
FeSb3 (mp-971669) | 0.6878 | 0.000 | 2 |
Pb3O4 (mp-636813) | 0.6503 | 0.038 | 2 |
Mn5O8 (mp-18922) | 0.7362 | 0.009 | 2 |
CoSb3 (mp-1317) | 0.7031 | 0.000 | 2 |
Mn5O8 (mp-715008) | 0.7382 | 0.009 | 2 |
SrLaMnRuO6 (mp-744086) | 0.1267 | 0.078 | 5 |
SrLaTaMnO6 (mp-705452) | 0.1379 | 0.000 | 5 |
CaLaTaFeO6 (mvc-9005) | 0.1561 | 0.000 | 5 |
CaLaFeMoO6 (mvc-9015) | 0.1595 | 0.206 | 5 |
CaLaMnRuO6 (mp-690556) | 0.1497 | 0.080 | 5 |
Run TypeGGA+U |
Energy Cutoff520 eV |
# of K-pointsNone |
U ValuesMn: 3.9 eV |
PseudopotentialsVASP PAW: Sr_sv La Mn_pv Sb O |
Final Energy/Atom-7.1996 eV |
Corrected Energy-311.5606 eV
-311.5606 eV = -287.9823 eV (uncorrected energy) - 16.8550 eV (MP Anion Correction) - 6.7234 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)