Final Magnetic Moment23.942 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-2.696 eVCalculated formation energy from the elements normalized to per atom in the unit cell. |
Energy Above Hull / Atom0.008 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 ToSrLaMn2O6 + LaMn2O5 + La(CuO2)2 + La2O3 + SrMnO3 |
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 [2] |
Hall-P 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] |
---|---|---|---|
CdS (mp-672) | <0 0 1> | <0 0 1> | 105.6 |
CdS (mp-672) | <1 0 0> | <0 0 1> | 264.0 |
LiF (mp-1138) | <1 0 0> | <0 0 1> | 290.4 |
LiF (mp-1138) | <1 1 0> | <0 0 1> | 343.1 |
Te2W (mp-22693) | <0 0 1> | <0 0 1> | 290.4 |
YVO4 (mp-19133) | <1 0 0> | <0 0 1> | 316.7 |
YVO4 (mp-19133) | <1 0 1> | <0 0 1> | 211.2 |
LaAlO3 (mp-2920) | <0 0 1> | <0 0 1> | 26.4 |
LaAlO3 (mp-2920) | <1 0 0> | <0 0 1> | 211.2 |
TePb (mp-19717) | <1 0 0> | <0 0 1> | 132.0 |
TePb (mp-19717) | <1 1 0> | <0 0 1> | 316.7 |
TePb (mp-19717) | <1 1 1> | <0 1 0> | 297.9 |
LaAlO3 (mp-2920) | <1 0 1> | <0 1 0> | 297.9 |
Ag (mp-124) | <1 0 0> | <0 0 1> | 290.4 |
Ag (mp-124) | <1 1 0> | <0 0 1> | 343.1 |
AlN (mp-661) | <0 0 1> | <0 0 1> | 237.6 |
AlN (mp-661) | <1 0 1> | <0 0 1> | 290.4 |
AlN (mp-661) | <1 1 0> | <0 1 0> | 297.9 |
AlN (mp-661) | <1 1 1> | <0 0 1> | 237.6 |
CeO2 (mp-20194) | <1 0 0> | <0 0 1> | 211.2 |
CeO2 (mp-20194) | <1 1 0> | <0 0 1> | 211.2 |
GaAs (mp-2534) | <1 1 1> | <0 0 1> | 237.6 |
GaSe (mp-1943) | <0 0 1> | <0 0 1> | 237.6 |
GaN (mp-804) | <0 0 1> | <0 0 1> | 26.4 |
BN (mp-984) | <0 0 1> | <0 0 1> | 105.6 |
BN (mp-984) | <1 0 0> | <0 0 1> | 343.1 |
GaN (mp-804) | <1 0 1> | <1 1 0> | 172.5 |
GaN (mp-804) | <1 1 0> | <0 0 1> | 264.0 |
GaN (mp-804) | <1 1 1> | <1 0 1> | 210.9 |
SiO2 (mp-6930) | <1 0 0> | <0 1 0> | 297.9 |
Bi2Se3 (mp-541837) | <0 0 1> | <0 0 1> | 105.6 |
MoS2 (mp-1434) | <0 0 1> | <0 0 1> | 26.4 |
MoS2 (mp-1434) | <1 0 0> | <0 0 1> | 211.2 |
DyScO3 (mp-31120) | <0 0 1> | <0 0 1> | 158.4 |
DyScO3 (mp-31120) | <0 1 0> | <0 1 1> | 212.9 |
DyScO3 (mp-31120) | <0 1 1> | <0 0 1> | 52.8 |
DyScO3 (mp-31120) | <1 0 1> | <0 0 1> | 343.1 |
DyScO3 (mp-31120) | <1 1 1> | <0 0 1> | 211.2 |
Al (mp-134) | <1 0 0> | <0 0 1> | 290.4 |
ZnSe (mp-1190) | <1 1 1> | <0 0 1> | 237.6 |
LiGaO2 (mp-5854) | <0 0 1> | <0 1 -1> | 197.8 |
LiGaO2 (mp-5854) | <1 0 0> | <0 0 1> | 105.6 |
LiGaO2 (mp-5854) | <1 0 1> | <0 0 1> | 316.7 |
LiGaO2 (mp-5854) | <1 1 0> | <0 0 1> | 290.4 |
KTaO3 (mp-3614) | <1 0 0> | <0 0 1> | 290.4 |
CdTe (mp-406) | <1 0 0> | <0 0 1> | 132.0 |
CdTe (mp-406) | <1 1 0> | <0 0 1> | 316.7 |
TeO2 (mp-2125) | <0 0 1> | <0 0 1> | 158.4 |
TeO2 (mp-2125) | <0 1 0> | <0 1 -1> | 197.8 |
TeO2 (mp-2125) | <0 1 1> | <0 1 0> | 297.9 |
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 |
---|---|---|---|
Sr2GaSbO6 (mp-6304) | 0.3063 | 0.026 | 4 |
Sr2FeReO6 (mp-554620) | 0.3173 | 0.000 | 4 |
Sr2FeMoO6 (mp-18857) | 0.3099 | 0.000 | 4 |
SrLaMn2O6 (mp-39412) | 0.2450 | 0.000 | 4 |
SrLaMn2O6 (mp-699554) | 0.3136 | 0.002 | 4 |
Ti3PdO (mp-760414) | 0.3230 | 0.000 | 3 |
CeAlO3 (mp-4096) | 0.3174 | 0.000 | 3 |
SrRuO3 (mp-4525) | 0.3589 | 0.010 | 3 |
KMnF3 (mp-555359) | 0.3327 | 0.000 | 3 |
K3ClO (mp-673798) | 0.3752 | 0.008 | 3 |
Na3SrTiNb3O12 (mp-695396) | 0.2403 | 0.025 | 5 |
Sr10Fe4Co(MoO6)5 (mp-745112) | 0.2434 | 0.075 | 5 |
Sr20Fe3Co7(MoO6)10 (mp-744266) | 0.2163 | 0.002 | 5 |
Sr20Fe9Co(MoO6)10 (mp-745210) | 0.2544 | 0.000 | 5 |
Sr5La5Mn9CuO30 (mp-698602) | 0.2323 | 0.007 | 5 |
Run TypeGGA+U |
Energy Cutoff520 eV |
# of K-points13 |
U ValuesMn: 3.9 eV |
PseudopotentialsVASP PAW: Sr_sv La Mn_pv Cu_pv O |
Final Energy/Atom-7.3076 eV |
Corrected Energy-320.9262 eV
-320.9262 eV = -292.3053 eV (uncorrected energy) - 16.8550 eV (MP Anion Correction) - 11.7660 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)