Final Magnetic Moment1.987 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-3.161 eVCalculated formation energy from the elements normalized to per atom in the unit cell. |
Energy Above Hull / Atom0.191 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. |
Density5.73 g/cm3The calculated bulk crystalline density, typically underestimated due calculated cell volumes overestimated on average by 3% (+/- 6%) |
Decomposes ToSr3Ti2O7 + La2TiO5 + La5Mn5O16 + SrTiO3 + MnO |
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 MauguinP2/c [13] |
Hall-P 2yc |
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%)
substrate material | substrate orientation | film orientation | MCIA† [Å2] |
---|---|---|---|
KTaO3 (mp-3614) | <1 0 0> | <0 1 0> | 220.7 |
KTaO3 (mp-3614) | <1 1 0> | <0 1 0> | 44.1 |
CdS (mp-672) | <1 0 0> | <0 1 1> | 229.6 |
LiF (mp-1138) | <1 1 0> | <1 1 1> | 117.2 |
Te2W (mp-22693) | <0 1 1> | <0 1 1> | 229.6 |
YVO4 (mp-19133) | <0 0 1> | <0 0 1> | 250.1 |
TePb (mp-19717) | <1 1 0> | <1 0 0> | 176.4 |
AlN (mp-661) | <0 0 1> | <0 1 0> | 309.0 |
AlN (mp-661) | <1 0 0> | <1 1 1> | 234.4 |
AlN (mp-661) | <1 0 1> | <0 1 0> | 220.7 |
AlN (mp-661) | <1 1 0> | <0 1 0> | 353.1 |
Ag (mp-124) | <1 1 0> | <1 0 0> | 264.7 |
Bi2Te3 (mp-34202) | <0 0 1> | <0 1 0> | 309.0 |
CeO2 (mp-20194) | <1 0 0> | <0 1 1> | 153.1 |
CeO2 (mp-20194) | <1 1 0> | <0 1 0> | 44.1 |
CeO2 (mp-20194) | <1 1 1> | <0 1 0> | 309.0 |
GaAs (mp-2534) | <1 0 0> | <0 1 0> | 132.4 |
GaAs (mp-2534) | <1 1 0> | <0 1 1> | 229.6 |
BN (mp-984) | <0 0 1> | <0 1 0> | 353.1 |
BN (mp-984) | <1 1 0> | <0 1 0> | 176.6 |
LiNbO3 (mp-3731) | <0 0 1> | <0 1 0> | 353.1 |
BaF2 (mp-1029) | <1 0 0> | <0 0 1> | 312.7 |
BaF2 (mp-1029) | <1 1 0> | <1 0 0> | 176.4 |
GaN (mp-804) | <0 0 1> | <0 1 0> | 309.0 |
GaN (mp-804) | <1 0 0> | <0 0 1> | 250.1 |
GaN (mp-804) | <1 1 0> | <0 1 0> | 88.3 |
GaN (mp-804) | <1 1 1> | <0 0 1> | 62.5 |
MoS2 (mp-1434) | <0 0 1> | <0 1 1> | 229.6 |
Al (mp-134) | <1 0 0> | <0 1 1> | 229.6 |
Al (mp-134) | <1 1 0> | <0 1 0> | 44.1 |
Al (mp-134) | <1 1 1> | <0 1 0> | 220.7 |
SiO2 (mp-6930) | <1 0 0> | <0 1 0> | 220.7 |
SiO2 (mp-6930) | <1 1 0> | <0 0 1> | 250.1 |
KCl (mp-23193) | <1 0 0> | <0 0 1> | 312.7 |
KCl (mp-23193) | <1 1 0> | <1 0 0> | 176.4 |
LiGaO2 (mp-5854) | <0 0 1> | <0 1 1> | 229.6 |
LiGaO2 (mp-5854) | <0 1 1> | <0 1 1> | 306.2 |
LiGaO2 (mp-5854) | <1 0 0> | <0 1 0> | 176.6 |
LiGaO2 (mp-5854) | <1 0 1> | <0 0 1> | 187.6 |
DyScO3 (mp-31120) | <0 0 1> | <0 0 1> | 62.5 |
DyScO3 (mp-31120) | <0 1 0> | <0 1 0> | 44.1 |
DyScO3 (mp-31120) | <0 1 1> | <1 0 1> | 108.6 |
DyScO3 (mp-31120) | <1 0 0> | <0 1 0> | 44.1 |
DyScO3 (mp-31120) | <1 0 1> | <1 0 1> | 108.6 |
DyScO3 (mp-31120) | <1 1 0> | <0 1 1> | 306.2 |
CdTe (mp-406) | <1 1 0> | <1 0 0> | 176.4 |
InAs (mp-20305) | <1 0 0> | <0 0 1> | 312.7 |
ZnSe (mp-1190) | <1 0 0> | <0 1 0> | 132.4 |
ZnSe (mp-1190) | <1 1 0> | <0 1 0> | 44.1 |
ZnSe (mp-1190) | <1 1 1> | <0 1 0> | 220.7 |
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 |
---|---|---|---|
LaTcN3 (mp-989593) | 0.2260 | 0.034 | 3 |
LaOsN3 (mp-989588) | 0.2420 | 0.037 | 3 |
LaWN3 (mp-989455) | 0.2341 | 0.034 | 3 |
PrAlO3 (mp-3466) | 0.2223 | 0.000 | 3 |
LiCaH3 (mp-1079935) | 0.2343 | 0.021 | 3 |
Sr3La5Mn8O24 (mp-691121) | 0.1531 | 0.117 | 4 |
SrLa3Mn4O12 (mp-705906) | 0.1889 | 0.141 | 4 |
La2Mn3PbO9 (mp-690564) | 0.2117 | 0.000 | 4 |
Sr2CrOsO6 (mp-1078354) | 0.2487 | 0.000 | 4 |
BaLa3Mn4O12 (mp-743768) | 0.2603 | 0.147 | 4 |
Sr3La9Mn10(CuO18)2 (mp-698797) | 0.1951 | 0.167 | 5 |
Sr3La7Ti2Mn8O30 (mp-694976) | 0.1639 | 0.129 | 5 |
Sr3La7Ti3Mn7O30 (mp-694908) | 0.2025 | 0.108 | 5 |
La4TiMn5(PbO9)2 (mp-706223) | 0.1477 | 5.943 | 5 |
Sr3La7Mn8(FeO15)2 (mp-705096) | 0.1346 | 0.135 | 5 |
Run TypeGGA+U |
Energy Cutoff520 eV |
# of K-pointsNone |
U ValuesMn: 3.9 eV |
PseudopotentialsVASP PAW: Sr_sv La Ti_pv Mn_pv O |
Final Energy/Atom-7.9087 eV |
Corrected Energy-339.5063 eV
Uncorrected energy = -316.3463 eV
Composition-based energy adjustment (-0.687 eV/atom x 24.0 atoms) = -16.4880 eV
Composition-based energy adjustment (-1.668 eV/atom x 4.0 atoms) = -6.6720 eV
Corrected energy = -339.5063 eV
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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)