Final Magnetic Moment7.000 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-2.774 eVCalculated formation energy from the elements normalized to per atom in the unit cell. |
Energy Above Hull / Atom0.096 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. |
Density6.02 g/cm3The calculated bulk crystalline density, typically underestimated due calculated cell volumes overestimated on average by 3% (+/- 6%) |
Decomposes ToSr7Mn4O15 + SrMnO3 + La5Mn5O16 + Mn3O4 |
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 MauguinI42m [121] |
HallI 4 2 |
Point Group42m |
Crystal Systemtetragonal |
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] |
---|---|---|---|
LaAlO3 (mp-2920) | <0 0 1> | <0 0 1> | 150.6 |
LaAlO3 (mp-2920) | <1 0 0> | <0 0 1> | 210.8 |
LaAlO3 (mp-2920) | <1 0 1> | <0 0 1> | 150.6 |
AlN (mp-661) | <0 0 1> | <0 0 1> | 150.6 |
AlN (mp-661) | <1 0 1> | <0 0 1> | 301.2 |
AlN (mp-661) | <1 1 0> | <1 0 0> | 218.5 |
AlN (mp-661) | <1 1 1> | <1 1 0> | 247.2 |
CeO2 (mp-20194) | <1 0 0> | <0 0 1> | 30.1 |
CeO2 (mp-20194) | <1 1 0> | <1 0 0> | 43.7 |
CeO2 (mp-20194) | <1 1 1> | <1 0 0> | 218.5 |
GaAs (mp-2534) | <1 0 0> | <1 0 0> | 131.1 |
GaAs (mp-2534) | <1 1 0> | <1 1 0> | 185.4 |
GaAs (mp-2534) | <1 1 1> | <1 0 0> | 218.5 |
BaF2 (mp-1029) | <1 0 0> | <0 0 1> | 150.6 |
GaN (mp-804) | <0 0 1> | <1 0 1> | 53.1 |
GaN (mp-804) | <1 0 0> | <1 1 0> | 247.2 |
GaN (mp-804) | <1 0 1> | <0 0 1> | 331.3 |
GaN (mp-804) | <1 1 0> | <1 0 0> | 87.4 |
GaN (mp-804) | <1 1 1> | <1 0 1> | 212.3 |
SiO2 (mp-6930) | <1 0 0> | <1 0 0> | 218.5 |
SiO2 (mp-6930) | <1 1 0> | <0 0 1> | 241.0 |
KCl (mp-23193) | <1 1 0> | <1 0 0> | 174.8 |
DyScO3 (mp-31120) | <0 0 1> | <1 0 1> | 159.2 |
DyScO3 (mp-31120) | <0 1 0> | <1 0 0> | 43.7 |
DyScO3 (mp-31120) | <0 1 1> | <1 0 1> | 53.1 |
DyScO3 (mp-31120) | <1 0 0> | <1 1 1> | 137.5 |
DyScO3 (mp-31120) | <1 1 0> | <0 0 1> | 60.2 |
DyScO3 (mp-31120) | <1 1 1> | <1 0 1> | 212.3 |
ZnSe (mp-1190) | <1 0 0> | <1 0 0> | 131.1 |
ZnSe (mp-1190) | <1 1 0> | <1 1 0> | 185.4 |
ZnSe (mp-1190) | <1 1 1> | <1 0 0> | 218.5 |
KTaO3 (mp-3614) | <1 0 0> | <1 0 0> | 131.1 |
KTaO3 (mp-3614) | <1 1 0> | <1 1 0> | 185.4 |
CdS (mp-672) | <1 0 0> | <1 0 0> | 305.8 |
CdS (mp-672) | <1 1 1> | <1 0 0> | 262.2 |
LiF (mp-1138) | <1 0 0> | <1 0 0> | 131.1 |
Te2W (mp-22693) | <0 1 0> | <1 1 1> | 275.0 |
TePb (mp-19717) | <1 0 0> | <1 0 1> | 265.3 |
TePb (mp-19717) | <1 1 0> | <1 0 1> | 318.4 |
Te2Mo (mp-602) | <0 0 1> | <0 0 1> | 271.1 |
Bi2Te3 (mp-34202) | <0 0 1> | <1 1 0> | 309.0 |
InAs (mp-20305) | <1 0 0> | <0 0 1> | 150.6 |
CdS (mp-672) | <0 0 1> | <1 0 1> | 106.1 |
CdS (mp-672) | <1 0 1> | <0 0 1> | 361.4 |
LiF (mp-1138) | <1 1 0> | <1 1 0> | 185.4 |
BN (mp-984) | <0 0 1> | <0 0 1> | 271.1 |
BN (mp-984) | <1 0 1> | <1 0 0> | 262.2 |
BN (mp-984) | <1 1 1> | <1 0 0> | 174.8 |
LiNbO3 (mp-3731) | <0 0 1> | <1 0 0> | 349.5 |
YVO4 (mp-19133) | <0 0 1> | <1 0 0> | 262.2 |
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 |
---|---|---|---|
CeAlO3 (mp-4096) | 0.2275 | 0.032 | 3 |
Ti3PdO (mp-760414) | 0.2419 | 0.000 | 3 |
KMnF3 (mp-555359) | 0.2373 | 0.000 | 3 |
EuTiO3 (mp-1079111) | 0.2324 | 0.000 | 3 |
KMnF3 (mp-611990) | 0.2376 | 0.000 | 3 |
SrLaMn2O6 (mp-699554) | 0.1936 | 0.094 | 4 |
Sr2FeReO6 (mp-554620) | 0.2027 | 0.000 | 4 |
Sr2NiWO6 (mp-25089) | 0.2295 | 0.000 | 4 |
Sr2FeMoO6 (mp-18857) | 0.2140 | 0.183 | 4 |
SrLaMn2O6 (mp-690558) | 0.1786 | 0.096 | 4 |
Sr10Fe4Co(MoO6)5 (mp-745112) | 0.2567 | 0.016 | 5 |
Sr20FeCo9(MoO6)10 (mp-706242) | 0.2389 | 0.000 | 5 |
BaLaMgRuO6 (mp-39249) | 0.2340 | 0.006 | 5 |
BaLaNiRuO6 (mp-622618) | 0.2371 | 0.054 | 5 |
Na3SrTiNb3O12 (mp-695396) | 0.1994 | 0.033 | 5 |
Na5Ca2Ce3Ti8Nb2O30 (mp-721094) | 0.7047 | 0.065 | 6 |
Run TypeGGA+U |
Energy Cutoff520 eV |
# of K-pointsNone |
U ValuesMn: 3.9 eV |
PseudopotentialsVASP PAW: Sr_sv La Mn_pv O |
Final Energy/Atom-7.4803 eV |
Corrected Energy-82.2610 eV
Uncorrected energy = -74.8030 eV
Composition-based energy adjustment (-0.687 eV/atom x 6.0 atoms) = -4.1220 eV
Composition-based energy adjustment (-1.668 eV/atom x 2.0 atoms) = -3.3360 eV
Corrected energy = -82.2610 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)