Final Magnetic Moment29.089 μBCalculated total magnetic moment for the unit cell within the magnetic ordering provided (see below). Typically accurate to the second digit. |
Magnetic OrderingFiM |
Formation Energy / Atom-2.710 eVCalculated formation energy from the elements normalized to per atom in the unit cell. |
Energy Above Hull / Atom0.114 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. |
Density6.08 g/cm3The calculated bulk crystalline density, typically underestimated due calculated cell volumes overestimated on average by 3% (+/- 6%) |
Decomposes ToSr4Mn2CuO9 + SrMnO3 + La5Mn5O16 + CuO |
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 0 0> | <0 0 1> | 210.8 |
LaAlO3 (mp-2920) | <1 1 1> | <0 0 1> | 131.8 |
AlN (mp-661) | <1 0 1> | <0 0 1> | 289.9 |
AlN (mp-661) | <1 1 1> | <0 0 1> | 237.2 |
CeO2 (mp-20194) | <1 0 0> | <0 0 1> | 210.8 |
LaAlO3 (mp-2920) | <0 0 1> | <0 0 1> | 26.4 |
LaAlO3 (mp-2920) | <1 0 1> | <0 0 1> | 79.1 |
AlN (mp-661) | <0 0 1> | <0 0 1> | 237.2 |
AlN (mp-661) | <1 1 0> | <0 1 0> | 246.9 |
CeO2 (mp-20194) | <1 1 0> | <0 1 1> | 124.8 |
GaAs (mp-2534) | <1 1 1> | <0 0 1> | 237.2 |
GaN (mp-804) | <1 0 1> | <0 0 1> | 289.9 |
GaN (mp-804) | <1 1 0> | <1 1 -1> | 263.3 |
GaN (mp-804) | <1 1 1> | <0 0 1> | 210.8 |
SiO2 (mp-6930) | <0 0 1> | <0 0 1> | 342.6 |
GaN (mp-804) | <0 0 1> | <0 0 1> | 26.4 |
DyScO3 (mp-31120) | <0 0 1> | <0 1 1> | 124.8 |
DyScO3 (mp-31120) | <1 0 1> | <0 0 1> | 342.6 |
DyScO3 (mp-31120) | <1 1 0> | <0 0 1> | 316.2 |
DyScO3 (mp-31120) | <1 1 1> | <0 0 1> | 210.8 |
SiO2 (mp-6930) | <1 0 0> | <0 1 0> | 246.9 |
DyScO3 (mp-31120) | <0 1 0> | <0 1 -1> | 127.6 |
DyScO3 (mp-31120) | <0 1 1> | <0 0 1> | 52.7 |
ZnSe (mp-1190) | <1 1 1> | <0 0 1> | 237.2 |
KTaO3 (mp-3614) | <1 0 0> | <0 0 1> | 289.9 |
KTaO3 (mp-3614) | <1 1 0> | <0 0 1> | 158.1 |
LiF (mp-1138) | <1 0 0> | <0 0 1> | 289.9 |
Te2W (mp-22693) | <0 0 1> | <0 0 1> | 289.9 |
KTaO3 (mp-3614) | <1 1 1> | <0 0 1> | 342.6 |
CdS (mp-672) | <0 0 1> | <0 0 1> | 105.4 |
CdS (mp-672) | <1 0 0> | <1 1 -1> | 263.3 |
YVO4 (mp-19133) | <1 0 1> | <0 0 1> | 210.8 |
LiF (mp-1138) | <1 1 0> | <0 0 1> | 342.6 |
LiF (mp-1138) | <1 1 1> | <0 0 1> | 342.6 |
YVO4 (mp-19133) | <1 0 0> | <0 0 1> | 184.5 |
Ag (mp-124) | <1 1 0> | <0 0 1> | 342.6 |
TePb (mp-19717) | <1 0 0> | <0 0 1> | 131.8 |
TePb (mp-19717) | <1 1 0> | <0 0 1> | 316.2 |
Te2Mo (mp-602) | <0 0 1> | <0 0 1> | 342.6 |
GaSe (mp-1943) | <0 0 1> | <0 0 1> | 237.2 |
Ag (mp-124) | <1 0 0> | <0 0 1> | 316.2 |
Bi2Te3 (mp-34202) | <0 0 1> | <0 0 1> | 342.6 |
Bi2Se3 (mp-541837) | <0 0 1> | <0 0 1> | 105.4 |
BN (mp-984) | <0 0 1> | <0 0 1> | 105.4 |
BN (mp-984) | <1 0 0> | <0 0 1> | 342.6 |
MoS2 (mp-1434) | <0 0 1> | <0 0 1> | 26.4 |
MoS2 (mp-1434) | <1 0 0> | <0 0 1> | 210.8 |
Al (mp-134) | <1 0 0> | <0 0 1> | 289.9 |
Al (mp-134) | <1 1 1> | <0 0 1> | 342.6 |
LiGaO2 (mp-5854) | <0 0 1> | <0 1 0> | 246.9 |
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) | 0.4240 | 0.006 | 3 |
Ti3PdO (mp-760414) | 0.4425 | 0.000 | 3 |
KMnF3 (mp-555359) | 0.4314 | 0.000 | 3 |
EuTiO3 (mp-1079111) | 0.4283 | 0.000 | 3 |
KMnF3 (mp-611990) | 0.4313 | 0.000 | 3 |
SrLaMn2O6 (mp-699554) | 0.3779 | 0.094 | 4 |
SrLaMn2O6 (mp-39412) | 0.3560 | 0.096 | 4 |
Sr2FeReO6 (mp-554620) | 0.3983 | 0.000 | 4 |
Sr2NiWO6 (mp-25089) | 0.4044 | 0.000 | 4 |
SrLaMn2O6 (mp-690558) | 0.4081 | 0.096 | 4 |
Sr4La4Mn7CuO24 (mp-698710) | 0.2221 | 0.121 | 5 |
Sr7PrFe4(MoO6)4 (mp-698609) | 0.2659 | 0.006 | 5 |
Sr11LaFe6(MoO6)6 (mp-735565) | 0.1600 | 0.009 | 5 |
Sr20Fe3Co7(MoO6)10 (mp-744266) | 0.2494 | 0.001 | 5 |
Na3Sr4La3Ti10O30 (mp-695582) | 0.2655 | 0.012 | 5 |
Run TypeGGA+U |
Energy Cutoff520 eV |
# of K-pointsNone |
U ValuesMn: 3.9 eV |
PseudopotentialsVASP PAW: Sr_sv La Mn_pv Cu_pv O |
Final Energy/Atom-7.3487 eV |
Corrected Energy-403.6307 eV
-403.6307 eV = -367.4344 eV (uncorrected energy) - 21.0687 eV (MP Anion Correction) - 15.1277 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)