Final Magnetic Moment39.091 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-2.860 eVCalculated formation energy from the elements normalized to per atom in the unit cell. |
Energy Above Hull / Atom0.135 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. |
Density6.18 g/cm3The calculated bulk crystalline density, typically underestimated due calculated cell volumes overestimated on average by 3% (+/- 6%) |
Decomposes ToSr3(FeO3)2 + Sr7Mn4O15 + Sr16Mn8O29 + Mn(FeO2)2 + La5Mn5O16 |
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 MauguinP1 [1] |
HallP 1 |
Point Group1 |
Crystal Systemtriclinic |
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) | <1 1 1> | <1 0 -1> | 133.5 |
AlN (mp-661) | <1 1 0> | <0 1 1> | 303.0 |
AlN (mp-661) | <1 0 0> | <1 1 1> | 233.6 |
AlN (mp-661) | <1 0 1> | <0 1 0> | 268.5 |
AlN (mp-661) | <1 1 1> | <0 1 0> | 201.4 |
CeO2 (mp-20194) | <1 1 0> | <0 1 1> | 303.0 |
GaAs (mp-2534) | <1 1 0> | <1 1 1> | 233.6 |
GaN (mp-804) | <0 0 1> | <0 0 1> | 153.9 |
GaN (mp-804) | <1 0 0> | <0 1 -1> | 184.8 |
GaN (mp-804) | <1 0 1> | <1 0 0> | 115.7 |
GaN (mp-804) | <1 1 1> | <0 1 1> | 151.5 |
CeO2 (mp-20194) | <1 0 0> | <0 1 1> | 151.5 |
GaAs (mp-2534) | <1 1 1> | <0 1 1> | 227.2 |
BaF2 (mp-1029) | <1 0 0> | <1 -1 1> | 154.5 |
GaN (mp-804) | <1 1 0> | <0 0 1> | 205.2 |
SiO2 (mp-6930) | <1 0 0> | <0 1 1> | 227.2 |
InAs (mp-20305) | <1 0 0> | <1 -1 1> | 154.5 |
ZnSe (mp-1190) | <1 1 0> | <1 1 1> | 233.6 |
ZnSe (mp-1190) | <1 1 1> | <0 1 1> | 227.2 |
DyScO3 (mp-31120) | <0 0 1> | <0 1 1> | 227.2 |
DyScO3 (mp-31120) | <0 1 0> | <0 1 0> | 134.2 |
DyScO3 (mp-31120) | <0 1 1> | <0 1 0> | 268.5 |
DyScO3 (mp-31120) | <1 0 0> | <1 0 0> | 231.5 |
DyScO3 (mp-31120) | <1 1 0> | <0 1 -1> | 184.8 |
Te2W (mp-22693) | <0 0 1> | <0 0 1> | 205.2 |
KTaO3 (mp-3614) | <1 0 0> | <0 1 1> | 227.2 |
KTaO3 (mp-3614) | <1 1 0> | <0 0 1> | 205.2 |
CdS (mp-672) | <1 0 0> | <0 1 1> | 227.2 |
LiF (mp-1138) | <1 1 0> | <0 0 1> | 307.8 |
Te2Mo (mp-602) | <1 0 1> | <0 1 -1> | 277.2 |
Te2W (mp-22693) | <0 1 1> | <0 1 1> | 227.2 |
YVO4 (mp-19133) | <1 0 1> | <1 1 -1> | 141.5 |
Ag (mp-124) | <1 0 0> | <1 -1 1> | 154.5 |
Ag (mp-124) | <1 1 0> | <0 0 1> | 307.8 |
Te2Mo (mp-602) | <0 0 1> | <0 0 1> | 256.5 |
GaSe (mp-1943) | <0 0 1> | <0 1 -1> | 277.2 |
BN (mp-984) | <1 0 1> | <0 1 -1> | 277.2 |
Al (mp-134) | <1 1 0> | <0 0 1> | 307.8 |
LiGaO2 (mp-5854) | <0 0 1> | <0 1 1> | 227.2 |
LiGaO2 (mp-5854) | <0 1 1> | <0 0 1> | 205.2 |
LiGaO2 (mp-5854) | <1 0 0> | <0 1 -1> | 277.2 |
LiGaO2 (mp-5854) | <1 0 1> | <0 1 0> | 134.2 |
CdTe (mp-406) | <1 0 0> | <1 0 -1> | 133.5 |
TeO2 (mp-2125) | <0 0 1> | <0 1 1> | 227.2 |
MgO (mp-1265) | <1 1 0> | <1 -1 1> | 154.5 |
TiO2 (mp-2657) | <0 0 1> | <1 0 1> | 238.7 |
TiO2 (mp-2657) | <1 0 0> | <0 0 1> | 256.5 |
TiO2 (mp-2657) | <1 0 1> | <0 1 1> | 75.7 |
TiO2 (mp-2657) | <1 1 0> | <0 1 -1> | 277.2 |
TiO2 (mp-2657) | <1 1 1> | <0 0 1> | 205.2 |
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) | 0.2868 | 0.034 | 3 |
LaWN3 (mp-989455) | 0.2777 | 0.034 | 3 |
NdAlO3 (mp-5899) | 0.2846 | 0.000 | 3 |
PrAlO3 (mp-3466) | 0.2802 | 0.000 | 3 |
LiCaH3 (mp-1079935) | 0.2812 | 0.021 | 3 |
Sr3La5Mn8O24 (mp-691121) | 0.1672 | 0.117 | 4 |
SrLa3Mn4O12 (mp-705906) | 0.1975 | 0.141 | 4 |
La2Mn3PbO9 (mp-690564) | 0.1848 | 0.000 | 4 |
Sr2CrOsO6 (mp-1078354) | 0.2769 | 0.000 | 4 |
BaLa3Mn4O12 (mp-743768) | 0.2885 | 0.147 | 4 |
Sr3La9Mn10(CuO18)2 (mp-698797) | 0.1256 | 0.167 | 5 |
SrLaTiMnO6 (mp-691117) | 0.1346 | 0.191 | 5 |
Sr3La7Ti2Mn8O30 (mp-694976) | 0.1216 | 0.129 | 5 |
La4TiMn5(PbO9)2 (mp-706223) | 0.0889 | 5.943 | 5 |
La5Mn7Co(PbO8)3 (mp-705288) | 0.1439 | 6.261 | 5 |
Run TypeGGA+U |
Energy Cutoff520 eV |
# of K-pointsNone |
U ValuesMn: 3.9 eVFe: 5.3 eV |
PseudopotentialsVASP PAW: Sr_sv La Mn_pv Fe_pv O |
Final Energy/Atom-7.6264 eV |
Corrected Energy-419.7849 eV
Uncorrected energy = -381.3189 eV
Composition-based energy adjustment (-0.687 eV/atom x 30.0 atoms) = -20.6100 eV
Composition-based energy adjustment (-1.668 eV/atom x 8.0 atoms) = -13.3440 eV
Composition-based energy adjustment (-2.256 eV/atom x 2.0 atoms) = -4.5120 eV
Corrected energy = -419.7849 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)