Final Magnetic Moment6.000 μBCalculated total magnetic moment for the unit cell within the magnetic ordering provided (see below). Typically accurate to the second digit. |
Magnetic OrderingUnknown |
Formation Energy / Atom-2.591 eVCalculated formation energy from the elements normalized to per atom in the unit cell. |
Energy Above Hull / Atom0.030 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. |
Density5.46 g/cm3The calculated bulk crystalline density, typically underestimated due calculated cell volumes overestimated on average by 3% (+/- 6%) |
Decomposes ToSr2FeMoO6 |
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 MauguinFm3m [225] |
Hall-F 4 2 3 |
Point Groupm3m |
Crystal Systemcubic |
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%)
Select an element to display a spectrum averaged over all sites of that element in the structure.
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Download spectra for every symmetrically equivalent absorption site in the structure.
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substrate material | substrate orientation | film orientation | MCIA† [Å2] |
---|---|---|---|
AlN (mp-661) | <1 0 1> | <1 0 0> | 192.7 |
GaAs (mp-2534) | <1 0 0> | <1 0 0> | 64.2 |
SiO2 (mp-6930) | <1 0 1> | <1 1 0> | 272.5 |
DyScO3 (mp-31120) | <1 0 1> | <1 0 0> | 321.2 |
InAs (mp-20305) | <1 0 0> | <1 0 0> | 321.2 |
ZnSe (mp-1190) | <1 0 0> | <1 0 0> | 64.2 |
GaAs (mp-2534) | <1 1 0> | <1 1 0> | 90.8 |
BaF2 (mp-1029) | <1 0 0> | <1 0 0> | 321.2 |
GaN (mp-804) | <0 0 1> | <1 0 0> | 321.2 |
GaN (mp-804) | <1 0 0> | <1 0 0> | 256.9 |
KCl (mp-23193) | <1 0 0> | <1 0 0> | 321.2 |
KTaO3 (mp-3614) | <1 0 0> | <1 0 0> | 64.2 |
KTaO3 (mp-3614) | <1 1 1> | <1 1 1> | 111.3 |
CdS (mp-672) | <0 0 1> | <1 0 0> | 321.2 |
CdS (mp-672) | <1 0 0> | <1 0 0> | 321.2 |
CdS (mp-672) | <1 1 1> | <1 0 0> | 256.9 |
TePb (mp-19717) | <1 1 0> | <1 1 0> | 181.7 |
KCl (mp-23193) | <1 1 0> | <1 1 0> | 181.7 |
DyScO3 (mp-31120) | <0 1 0> | <1 0 0> | 128.5 |
DyScO3 (mp-31120) | <1 0 0> | <1 1 0> | 90.8 |
DyScO3 (mp-31120) | <1 1 0> | <1 0 0> | 64.2 |
ZnSe (mp-1190) | <1 1 0> | <1 1 0> | 90.8 |
KTaO3 (mp-3614) | <1 1 0> | <1 1 0> | 90.8 |
Ag (mp-124) | <1 1 0> | <1 1 0> | 272.5 |
BN (mp-984) | <0 0 1> | <1 0 0> | 192.7 |
BN (mp-984) | <1 0 1> | <1 1 0> | 181.7 |
LiF (mp-1138) | <1 1 0> | <1 0 0> | 321.2 |
YVO4 (mp-19133) | <0 0 1> | <1 0 0> | 256.9 |
Al (mp-134) | <1 0 0> | <1 0 0> | 64.2 |
Al (mp-134) | <1 1 1> | <1 1 1> | 111.3 |
LiGaO2 (mp-5854) | <1 0 1> | <1 0 0> | 128.5 |
CdTe (mp-406) | <1 1 0> | <1 1 0> | 181.7 |
BN (mp-984) | <1 0 0> | <1 0 0> | 192.7 |
Bi2Se3 (mp-541837) | <0 0 1> | <1 0 0> | 321.2 |
MoS2 (mp-1434) | <0 0 1> | <1 0 0> | 321.2 |
TeO2 (mp-2125) | <0 1 0> | <1 1 0> | 272.5 |
MgO (mp-1265) | <1 0 0> | <1 0 0> | 321.2 |
Al (mp-134) | <1 1 0> | <1 1 0> | 90.8 |
TeO2 (mp-2125) | <1 0 0> | <1 1 0> | 272.5 |
TeO2 (mp-2125) | <1 1 0> | <1 0 0> | 192.7 |
SiC (mp-7631) | <0 0 1> | <1 0 0> | 321.2 |
C (mp-66) | <1 0 0> | <1 0 0> | 64.2 |
GdScO3 (mp-5690) | <0 1 0> | <1 1 0> | 90.8 |
GdScO3 (mp-5690) | <1 0 0> | <1 1 0> | 90.8 |
Mg (mp-153) | <1 0 0> | <1 1 0> | 181.7 |
TiO2 (mp-2657) | <1 1 0> | <1 1 0> | 272.5 |
GaP (mp-2490) | <1 1 1> | <1 0 0> | 321.2 |
InP (mp-20351) | <1 0 0> | <1 0 0> | 321.2 |
TbScO3 (mp-31119) | <0 1 0> | <1 0 0> | 128.5 |
TbScO3 (mp-31119) | <1 0 0> | <1 1 0> | 90.8 |
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 |
---|---|---|---|
Ba2FeMoO6 (mp-18995) | 0.1154 | 0.000 | 4 |
Ba2LuSbO6 (mp-647903) | 0.0878 | 2.126 | 4 |
Rb2LiDyBr6 (mp-567628) | 0.1187 | 0.000 | 4 |
La7ScAl8O24 (mp-997587) | 0.1041 | 0.066 | 4 |
La7YAl8O24 (mp-997586) | 0.1015 | 0.025 | 4 |
La2O3 (mp-33032) | 0.1649 | 0.889 | 2 |
Mn4N (mp-637576) | 0.1055 | 1.993 | 2 |
Sr3N2 (mp-1013529) | 0.1649 | 0.557 | 2 |
Ba3Bi2 (mp-1013736) | 0.1649 | 0.388 | 2 |
Ba3Sb2 (mp-1013582) | 0.1649 | 0.415 | 2 |
HPbI3 (mp-1004524) | 0.0863 | 0.662 | 3 |
KHfO3 (mp-998227) | 0.0919 | 0.036 | 3 |
NaMoO3 (mp-1040471) | 0.0897 | 0.103 | 3 |
TlCoF3 (mp-998160) | 0.0864 | 0.000 | 3 |
SrZrO3 (mp-613402) | 0.0518 | 2.541 | 3 |
SrLaMnCoO6 (mp-40761) | 0.0851 | 0.007 | 5 |
BaLaMgNbO6 (mp-39288) | 0.1295 | 0.089 | 5 |
BaLaMgBiO6 (mp-41414) | 0.1644 | 0.069 | 5 |
Ba3Na2Ti3Nb2O15 (mp-40873) | 0.1543 | 0.028 | 5 |
NaSr8LaTi10O30 (mp-695476) | 0.1567 | 0.093 | 5 |
Ba3LaZnReWO12 (mp-705508) | 0.6580 | 0.059 | 6 |
Run TypeGGA+U |
Energy Cutoff520 eV |
# of K-points30 |
U ValuesMo: 4.38 eVFe: 5.3 eV |
PseudopotentialsVASP PAW: O Fe_pv Sr_sv Mo_pv |
Final Energy/Atom-6.7738 eV |
Corrected Energy-78.2158 eV
-78.2158 eV = -67.7381 eV (uncorrected energy) - 6.2640 eV (MP Advanced Correction) - 4.2137 eV (MP Anion 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)