Final Magnetic Moment22.995 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-2.598 eVCalculated formation energy from the elements normalized to per atom in the unit cell. |
Energy Above Hull / Atom0.016 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. |
Density5.51 g/cm3The calculated bulk crystalline density, typically underestimated due calculated cell volumes overestimated on average by 3% (+/- 6%) |
Decomposes ToSr2CoMoO6 + Sr20Fe9Co(MoO6)10 |
Band Gap0.228 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] |
---|---|---|---|
AlN (mp-661) | <1 0 0> | <0 1 1> | 203.7 |
AlN (mp-661) | <1 0 1> | <1 0 -1> | 282.9 |
AlN (mp-661) | <1 1 0> | <0 0 1> | 212.7 |
GaN (mp-804) | <0 0 1> | <1 0 0> | 284.3 |
GaN (mp-804) | <1 0 1> | <0 0 1> | 283.6 |
SiO2 (mp-6930) | <1 0 0> | <0 1 0> | 215.5 |
DyScO3 (mp-31120) | <0 1 0> | <0 1 -1> | 299.9 |
DyScO3 (mp-31120) | <0 1 1> | <0 0 1> | 212.7 |
DyScO3 (mp-31120) | <1 0 1> | <1 0 -1> | 282.9 |
KTaO3 (mp-3614) | <1 1 1> | <1 1 -1> | 138.2 |
LiF (mp-1138) | <1 0 0> | <0 1 -1> | 100.0 |
YVO4 (mp-19133) | <1 0 0> | <0 0 1> | 141.8 |
GaSe (mp-1943) | <0 0 1> | <1 0 -1> | 188.6 |
MoS2 (mp-1434) | <0 0 1> | <1 0 0> | 284.3 |
LiGaO2 (mp-5854) | <1 1 1> | <1 0 0> | 284.3 |
TeO2 (mp-2125) | <1 1 0> | <0 1 -1> | 100.0 |
TiO2 (mp-2657) | <1 0 0> | <1 -1 1> | 137.3 |
TiO2 (mp-2657) | <1 1 0> | <0 1 0> | 287.3 |
AlN (mp-661) | <1 1 1> | <0 0 1> | 141.8 |
GdScO3 (mp-5690) | <0 1 0> | <0 1 -1> | 299.9 |
GdScO3 (mp-5690) | <1 0 0> | <0 0 1> | 141.8 |
CeO2 (mp-20194) | <1 0 0> | <0 1 -1> | 299.9 |
GaAs (mp-2534) | <1 1 0> | <0 0 1> | 141.8 |
Mg (mp-153) | <1 0 1> | <0 0 1> | 283.6 |
Mg (mp-153) | <1 1 1> | <0 1 -1> | 299.9 |
SiO2 (mp-6930) | <1 0 1> | <1 1 -1> | 138.2 |
DyScO3 (mp-31120) | <0 0 1> | <0 0 1> | 283.6 |
DyScO3 (mp-31120) | <1 0 0> | <0 0 1> | 141.8 |
YVO4 (mp-19133) | <1 0 1> | <1 0 0> | 284.3 |
LiNbO3 (mp-3731) | <1 0 0> | <1 0 0> | 284.3 |
LiGaO2 (mp-5854) | <1 1 0> | <1 0 0> | 94.8 |
LiTaO3 (mp-3666) | <1 0 0> | <1 0 0> | 284.3 |
C (mp-66) | <1 0 0> | <1 0 0> | 284.3 |
GdScO3 (mp-5690) | <0 1 1> | <0 0 1> | 212.7 |
GdScO3 (mp-5690) | <1 0 1> | <1 0 -1> | 282.9 |
LaF3 (mp-905) | <1 0 1> | <1 0 0> | 284.3 |
GaP (mp-2490) | <1 0 0> | <0 0 1> | 212.7 |
GaP (mp-2490) | <1 1 0> | <0 1 -1> | 299.9 |
TbScO3 (mp-31119) | <0 0 1> | <0 0 1> | 283.6 |
TbScO3 (mp-31119) | <0 1 0> | <0 1 -1> | 299.9 |
TbScO3 (mp-31119) | <0 1 1> | <0 0 1> | 212.7 |
TbScO3 (mp-31119) | <1 0 0> | <0 0 1> | 141.8 |
TbScO3 (mp-31119) | <1 0 1> | <1 0 -1> | 282.9 |
Ni (mp-23) | <1 1 0> | <1 1 -1> | 138.2 |
BaTiO3 (mp-5986) | <1 0 0> | <0 1 -1> | 100.0 |
NdGaO3 (mp-3196) | <0 1 0> | <0 1 -1> | 299.9 |
NdGaO3 (mp-3196) | <0 1 1> | <0 0 1> | 212.7 |
NdGaO3 (mp-3196) | <1 0 1> | <0 0 1> | 212.7 |
NdGaO3 (mp-3196) | <1 1 1> | <0 0 1> | 70.9 |
SiC (mp-11714) | <1 0 0> | <0 1 0> | 215.5 |
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) | 0.2136 | 0.032 | 3 |
KMnF3 (mp-555359) | 0.2031 | 0.000 | 3 |
CsPbBr3 (mp-1014168) | 0.2522 | 0.009 | 3 |
EuTiO3 (mp-1079111) | 0.2044 | 0.000 | 3 |
KMnF3 (mp-611990) | 0.2033 | 0.000 | 3 |
Sr2NiWO6 (mp-795717) | 0.1508 | 0.000 | 4 |
Sr2MgMoO6 (mp-1078539) | 0.1439 | 0.000 | 4 |
Sr2NiIrO6 (mp-1078518) | 0.1594 | 0.000 | 4 |
Sr2ZrTiO6 (mp-1080028) | 0.1525 | 0.017 | 4 |
Sr2MgReO6 (mp-1078868) | 0.1646 | 0.000 | 4 |
Sr8Mg3Fe(MoO6)4 (mp-744025) | 0.0809 | 0.054 | 5 |
Sr20FeCo9(MoO6)10 (mp-706242) | 0.0781 | 0.000 | 5 |
Sr20Fe3Co7(MoO6)10 (mp-744266) | 0.1762 | 0.000 | 5 |
Na3SrTiNb3O12 (mp-695396) | 0.2017 | 0.033 | 5 |
Sr20Fe9Co(MoO6)10 (mp-745210) | 0.1232 | 0.000 | 5 |
Na5Ca2Ce3Ti8Nb2O30 (mp-721094) | 0.6636 | 0.065 | 6 |
Run TypeGGA+U |
Energy Cutoff520 eV |
# of K-pointsNone |
U ValuesFe: 5.3 eVCo: 3.32 eV Mo: 4.38 eV |
PseudopotentialsVASP PAW: Sr_sv Fe_pv Co Mo_pv O |
Final Energy/Atom-6.7788 eV |
Corrected Energy-386.2200 eV
Uncorrected energy = -338.9380 eV
Composition-based energy adjustment (-0.687 eV/atom x 30.0 atoms) = -20.6100 eV
Composition-based energy adjustment (-2.256 eV/atom x 4.0 atoms) = -9.0240 eV
Composition-based energy adjustment (-1.638 eV/atom x 1.0 atoms) = -1.6380 eV
Composition-based energy adjustment (-3.202 eV/atom x 5.0 atoms) = -16.0100 eV
Corrected energy = -386.2200 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)