Final Magnetic Moment25.000 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-2.653 eVCalculated formation energy from the elements normalized to per atom in the unit cell. |
Energy Above Hull / Atom0.007 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. |
Density5.63 g/cm3The calculated bulk crystalline density, typically underestimated due calculated cell volumes overestimated on average by 3% (+/- 6%) |
Decomposes ToSr2FeMoO6 + PrFeO3 + SrMoO3 |
Band Gap0.967 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] |
---|---|---|---|
GaAs (mp-2534) | <1 0 0> | <0 0 1> | 166.5 |
AlN (mp-661) | <0 0 1> | <0 0 1> | 111.0 |
AlN (mp-661) | <1 0 0> | <0 0 1> | 249.8 |
AlN (mp-661) | <1 0 1> | <0 0 1> | 222.1 |
GaN (mp-804) | <0 0 1> | <0 0 1> | 249.8 |
GaN (mp-804) | <1 1 1> | <0 0 1> | 222.1 |
CeO2 (mp-20194) | <1 0 0> | <0 1 -1> | 209.7 |
CeO2 (mp-20194) | <1 1 0> | <0 1 0> | 211.2 |
GaAs (mp-2534) | <1 1 0> | <1 1 1> | 188.8 |
DyScO3 (mp-31120) | <0 0 1> | <0 0 1> | 222.1 |
DyScO3 (mp-31120) | <0 1 0> | <0 0 1> | 222.1 |
GaN (mp-804) | <1 0 1> | <0 0 1> | 305.3 |
GaN (mp-804) | <1 1 0> | <0 0 1> | 333.1 |
SiO2 (mp-6930) | <1 0 1> | <0 0 1> | 138.8 |
SiO2 (mp-6930) | <1 1 0> | <0 0 1> | 333.1 |
DyScO3 (mp-31120) | <0 1 1> | <0 0 1> | 55.5 |
ZnSe (mp-1190) | <1 1 0> | <1 1 1> | 188.8 |
KTaO3 (mp-3614) | <1 1 0> | <0 0 1> | 111.0 |
DyScO3 (mp-31120) | <1 0 0> | <1 1 -1> | 181.3 |
DyScO3 (mp-31120) | <1 0 1> | <0 0 1> | 55.5 |
CdS (mp-672) | <1 1 0> | <0 0 1> | 333.1 |
LiF (mp-1138) | <1 0 0> | <0 0 1> | 83.3 |
LiF (mp-1138) | <1 1 0> | <0 0 1> | 166.5 |
LiF (mp-1138) | <1 1 1> | <0 0 1> | 27.8 |
ZnSe (mp-1190) | <1 0 0> | <0 0 1> | 166.5 |
KTaO3 (mp-3614) | <1 0 0> | <0 1 1> | 113.4 |
KTaO3 (mp-3614) | <1 1 1> | <0 0 1> | 27.8 |
CdS (mp-672) | <0 0 1> | <0 0 1> | 111.0 |
YVO4 (mp-19133) | <1 0 0> | <0 0 1> | 194.3 |
Ag (mp-124) | <1 0 0> | <0 0 1> | 305.3 |
Te2W (mp-22693) | <0 0 1> | <0 0 1> | 305.3 |
BN (mp-984) | <0 0 1> | <0 0 1> | 305.3 |
BN (mp-984) | <1 0 1> | <0 0 1> | 305.3 |
GaSe (mp-1943) | <0 0 1> | <0 0 1> | 111.0 |
BN (mp-984) | <1 0 0> | <0 0 1> | 305.3 |
BN (mp-984) | <1 1 0> | <0 0 1> | 194.3 |
Bi2Se3 (mp-541837) | <0 0 1> | <0 0 1> | 111.0 |
MoS2 (mp-1434) | <0 0 1> | <0 1 0> | 105.6 |
Al (mp-134) | <1 1 0> | <0 0 1> | 111.0 |
Al (mp-134) | <1 1 1> | <0 0 1> | 27.8 |
TeO2 (mp-2125) | <0 0 1> | <0 0 1> | 166.5 |
TeO2 (mp-2125) | <0 1 0> | <0 1 -1> | 209.7 |
TeO2 (mp-2125) | <0 1 1> | <0 0 1> | 222.1 |
TeO2 (mp-2125) | <1 0 1> | <0 0 1> | 222.1 |
TeO2 (mp-2125) | <1 1 0> | <0 0 1> | 305.3 |
MgO (mp-1265) | <1 1 0> | <0 0 1> | 360.8 |
C (mp-66) | <1 0 0> | <0 0 1> | 249.8 |
GdScO3 (mp-5690) | <0 0 1> | <0 0 1> | 166.5 |
GdScO3 (mp-5690) | <0 1 1> | <0 0 1> | 55.5 |
GdScO3 (mp-5690) | <1 0 0> | <0 0 1> | 222.1 |
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 |
---|---|---|---|
K3ClO (mp-673798) | 0.4297 | 0.007 | 3 |
CsPbCl3 (mp-675524) | 0.4568 | 0.002 | 3 |
Ti3PdO (mp-760414) | 0.4613 | 0.000 | 3 |
SrRuO3 (mp-4525) | 0.4512 | 0.011 | 3 |
SrHfO3 (mp-3721) | 0.4653 | 0.006 | 3 |
LaTiNO2 (mp-754453) | 0.3686 | 0.068 | 4 |
LaTiNO2 (mp-776435) | 0.4039 | 0.044 | 4 |
Sr2ReNiO6 (mp-32307) | 0.4047 | 0.191 | 4 |
Sr2NiOsO6 (mp-19119) | 0.4063 | 0.123 | 4 |
Sr2CoReO6 (mp-561753) | 0.4015 | 0.030 | 4 |
Sr9NdFe5(MoO6)5 (mp-698711) | 0.2610 | 0.011 | 5 |
Sr4La4Mn7CuO24 (mp-698710) | 0.2969 | 0.121 | 5 |
Sr5La5Mn9CuO30 (mp-698602) | 0.2659 | 0.114 | 5 |
Sr11LaFe6(MoO6)6 (mp-735565) | 0.2807 | 0.009 | 5 |
Sr20Fe3Co7(MoO6)10 (mp-744266) | 0.2851 | 0.000 | 5 |
Run TypeGGA+U |
Energy Cutoff520 eV |
# of K-pointsNone |
U ValuesFe: 5.3 eVMo: 4.38 eV |
PseudopotentialsVASP PAW: Sr_sv Pr_3 Fe_pv Mo_pv O |
Final Energy/Atom-6.9208 eV |
Corrected Energy-315.1506 eV
Uncorrected energy = -276.8306 eV
Composition-based energy adjustment (-0.687 eV/atom x 24.0 atoms) = -16.4880 eV
Composition-based energy adjustment (-2.256 eV/atom x 4.0 atoms) = -9.0240 eV
Composition-based energy adjustment (-3.202 eV/atom x 4.0 atoms) = -12.8080 eV
Corrected energy = -315.1506 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)