Final Magnetic Moment10.694 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-2.624 eVCalculated formation energy from the elements normalized to per atom in the unit cell. |
Energy Above Hull / Atom0.000 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. |
Density5.50 g/cm3The calculated bulk crystalline density, typically underestimated due calculated cell volumes overestimated on average by 3% (+/- 6%) |
Decomposes ToStable |
Band Gap0.297 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] |
---|---|---|---|
LaAlO3 (mp-2920) | <0 0 1> | <0 0 1> | 333.1 |
AlN (mp-661) | <0 0 1> | <0 0 1> | 111.0 |
AlN (mp-661) | <1 0 0> | <0 0 1> | 277.6 |
AlN (mp-661) | <1 0 1> | <0 0 1> | 333.1 |
GaAs (mp-2534) | <1 0 0> | <0 0 1> | 166.5 |
GaAs (mp-2534) | <1 1 0> | <0 0 1> | 277.6 |
GaN (mp-804) | <0 0 1> | <0 0 1> | 333.1 |
GaN (mp-804) | <1 1 0> | <0 0 1> | 333.1 |
GaN (mp-804) | <1 1 1> | <0 0 1> | 222.0 |
SiO2 (mp-6930) | <1 0 0> | <0 0 1> | 55.5 |
SiO2 (mp-6930) | <1 0 1> | <0 0 1> | 277.6 |
DyScO3 (mp-31120) | <0 0 1> | <0 0 1> | 222.0 |
DyScO3 (mp-31120) | <1 0 0> | <0 0 1> | 222.0 |
DyScO3 (mp-31120) | <1 0 1> | <0 0 1> | 55.5 |
ZnSe (mp-1190) | <1 0 0> | <0 0 1> | 166.5 |
ZnSe (mp-1190) | <1 1 0> | <0 0 1> | 277.6 |
LiF (mp-1138) | <1 0 0> | <0 0 1> | 166.5 |
LiF (mp-1138) | <1 1 0> | <0 0 1> | 277.6 |
KTaO3 (mp-3614) | <1 0 0> | <0 0 1> | 166.5 |
KTaO3 (mp-3614) | <1 1 0> | <0 0 1> | 111.0 |
KTaO3 (mp-3614) | <1 1 1> | <0 0 1> | 55.5 |
YVO4 (mp-19133) | <1 0 0> | <0 0 1> | 333.1 |
YVO4 (mp-19133) | <1 0 1> | <0 0 1> | 277.6 |
Ag (mp-124) | <1 0 0> | <0 0 1> | 333.1 |
LiF (mp-1138) | <1 1 1> | <0 0 1> | 55.5 |
Bi2Te3 (mp-34202) | <0 0 1> | <0 0 1> | 333.1 |
BN (mp-984) | <0 0 1> | <0 0 1> | 333.1 |
Al (mp-134) | <1 0 0> | <0 0 1> | 166.5 |
Al (mp-134) | <1 1 0> | <0 0 1> | 277.6 |
Al (mp-134) | <1 1 1> | <0 0 1> | 55.5 |
LiGaO2 (mp-5854) | <1 1 0> | <0 0 1> | 333.1 |
TeO2 (mp-2125) | <0 0 1> | <0 0 1> | 166.5 |
TeO2 (mp-2125) | <0 1 0> | <0 0 1> | 277.6 |
TeO2 (mp-2125) | <1 0 0> | <0 0 1> | 277.6 |
TeO2 (mp-2125) | <1 0 1> | <0 0 1> | 222.0 |
TiO2 (mp-2657) | <1 0 1> | <0 0 1> | 333.1 |
GdScO3 (mp-5690) | <0 0 1> | <0 0 1> | 166.5 |
GdScO3 (mp-5690) | <0 1 0> | <0 0 1> | 222.0 |
GdScO3 (mp-5690) | <0 1 1> | <0 0 1> | 55.5 |
GdScO3 (mp-5690) | <1 0 0> | <0 0 1> | 222.0 |
GdScO3 (mp-5690) | <1 0 1> | <0 0 1> | 55.5 |
GdScO3 (mp-5690) | <1 1 1> | <0 0 1> | 222.0 |
TbScO3 (mp-31119) | <0 1 0> | <0 0 1> | 222.0 |
TbScO3 (mp-31119) | <0 1 1> | <0 0 1> | 55.5 |
TbScO3 (mp-31119) | <1 0 0> | <0 0 1> | 222.0 |
Ni (mp-23) | <1 1 1> | <0 0 1> | 166.5 |
Mg (mp-153) | <1 1 0> | <0 0 1> | 333.1 |
Mg (mp-153) | <1 1 1> | <0 0 1> | 222.0 |
BaTiO3 (mp-5986) | <1 1 0> | <0 0 1> | 166.5 |
NdGaO3 (mp-3196) | <1 0 0> | <0 0 1> | 222.0 |
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) | 0.2677 | 0.032 | 3 |
KMnF3 (mp-555359) | 0.2601 | 0.000 | 3 |
CsPbBr3 (mp-1014168) | 0.3003 | 0.009 | 3 |
EuTiO3 (mp-1079111) | 0.2610 | 0.000 | 3 |
KMnF3 (mp-611990) | 0.2600 | 0.000 | 3 |
Sr2NiWO6 (mp-795717) | 0.2301 | 0.000 | 4 |
Sr2MgMoO6 (mp-1078539) | 0.2270 | 0.000 | 4 |
Sr2NiIrO6 (mp-1078518) | 0.2352 | 0.000 | 4 |
Sr2ZrTiO6 (mp-1080028) | 0.2304 | 0.017 | 4 |
Sr2MgReO6 (mp-1078868) | 0.2411 | 0.000 | 4 |
Sr8Mg3Fe(MoO6)4 (mp-744025) | 0.1516 | 0.054 | 5 |
Sr10Fe4Co(MoO6)5 (mp-745112) | 0.1232 | 0.016 | 5 |
Sr20FeCo9(MoO6)10 (mp-706242) | 0.1384 | 0.000 | 5 |
Sr20Fe3Co7(MoO6)10 (mp-744266) | 0.1630 | 0.000 | 5 |
Na3SrTiNb3O12 (mp-695396) | 0.2197 | 0.033 | 5 |
Na5Ca2Ce3Ti8Nb2O30 (mp-721094) | 0.6520 | 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-6.8091 eV |
Corrected Energy-1552.1772 eV
Uncorrected energy = -1361.8132 eV
Composition-based energy adjustment (-0.687 eV/atom x 120.0 atoms) = -82.4400 eV
Composition-based energy adjustment (-2.256 eV/atom x 18.0 atoms) = -40.6080 eV
Composition-based energy adjustment (-1.638 eV/atom x 2.0 atoms) = -3.2760 eV
Composition-based energy adjustment (-3.202 eV/atom x 20.0 atoms) = -64.0400 eV
Corrected energy = -1552.1772 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)