Final Magnetic Moment30.994 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-2.552 eVCalculated formation energy from the elements normalized to per atom in the unit cell. |
Energy Above Hull / Atom< 0.001 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 ToSr2CoMoO6 + Sr20Fe9Co(MoO6)10 |
Band Gap0.220 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 1> | <0 1 0> | 123.5 |
GaN (mp-804) | <1 0 1> | <0 1 0> | 246.9 |
SiO2 (mp-6930) | <1 1 0> | <1 0 1> | 193.0 |
KTaO3 (mp-3614) | <1 1 1> | <0 1 -1> | 138.9 |
CdS (mp-672) | <1 1 0> | <0 1 0> | 246.9 |
MoS2 (mp-1434) | <0 0 1> | <0 0 1> | 105.9 |
MoS2 (mp-1434) | <1 0 0> | <0 0 1> | 211.7 |
Al (mp-134) | <1 1 1> | <0 1 -1> | 138.9 |
LiGaO2 (mp-5854) | <0 1 1> | <0 0 1> | 211.7 |
TeO2 (mp-2125) | <0 0 1> | <1 0 1> | 193.0 |
TeO2 (mp-2125) | <0 1 1> | <1 0 -1> | 156.6 |
TiO2 (mp-2657) | <1 0 0> | <1 0 1> | 193.0 |
GdScO3 (mp-5690) | <0 0 1> | <1 0 1> | 193.0 |
Mg (mp-153) | <0 0 1> | <0 0 1> | 105.9 |
Mg (mp-153) | <1 0 1> | <0 1 0> | 246.9 |
KP(HO2)2 (mp-23959) | <1 1 1> | <1 -1 0> | 153.5 |
GaP (mp-2490) | <1 0 0> | <0 0 1> | 211.7 |
BaTiO3 (mp-5986) | <0 0 1> | <1 0 1> | 193.0 |
BaTiO3 (mp-5986) | <1 1 0> | <1 0 1> | 193.0 |
WS2 (mp-224) | <0 0 1> | <0 0 1> | 105.9 |
WS2 (mp-224) | <1 0 1> | <0 1 -1> | 138.9 |
C (mp-48) | <0 0 1> | <1 -1 1> | 184.3 |
Ga2O3 (mp-886) | <1 1 1> | <0 1 0> | 246.9 |
NaCl (mp-22862) | <1 0 0> | <1 0 1> | 193.0 |
ZrO2 (mp-2858) | <0 1 0> | <1 0 1> | 193.0 |
MgF2 (mp-1249) | <1 0 0> | <0 1 0> | 246.9 |
MgF2 (mp-1249) | <1 0 1> | <1 0 -1> | 156.6 |
ZnO (mp-2133) | <1 0 0> | <0 0 1> | 105.9 |
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.
Once you have registered you can also "vote" for full calculation of this material's elastic properties.
material | dissimilarity | Ehull | # of elements |
---|---|---|---|
CeAlO3 (mp-4096) | 0.1987 | 0.032 | 3 |
KMnF3 (mp-555359) | 0.1848 | 0.000 | 3 |
CsPbBr3 (mp-1014168) | 0.2349 | 0.009 | 3 |
EuTiO3 (mp-1079111) | 0.1869 | 0.000 | 3 |
KMnF3 (mp-611990) | 0.1850 | 0.000 | 3 |
Sr2NiWO6 (mp-795717) | 0.1127 | 0.000 | 4 |
Sr2MgMoO6 (mp-1078539) | 0.1213 | 0.000 | 4 |
Sr2NiIrO6 (mp-1078518) | 0.1231 | 0.000 | 4 |
Sr2ZrTiO6 (mp-1080028) | 0.1164 | 0.017 | 4 |
Sr2MgReO6 (mp-1078868) | 0.1252 | 0.000 | 4 |
Sr8Mg3Fe(MoO6)4 (mp-744025) | 0.1263 | 0.054 | 5 |
Sr10Fe4Co(MoO6)5 (mp-745112) | 0.0781 | 0.016 | 5 |
Sr20Fe3Co7(MoO6)10 (mp-744266) | 0.2006 | 0.000 | 5 |
Na3SrTiNb3O12 (mp-695396) | 0.2115 | 0.033 | 5 |
Sr20Fe9Co(MoO6)10 (mp-745210) | 0.1384 | 0.000 | 5 |
Na5Ca2Ce3Ti8Nb2O30 (mp-721094) | 0.6448 | 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-6.6977 eV |
Corrected Energy-760.0058 eV
Uncorrected energy = -669.7678 eV
Composition-based energy adjustment (-0.687 eV/atom x 60.0 atoms) = -41.2200 eV
Composition-based energy adjustment (-2.256 eV/atom x 1.0 atoms) = -2.2560 eV
Composition-based energy adjustment (-1.638 eV/atom x 9.0 atoms) = -14.7420 eV
Composition-based energy adjustment (-3.202 eV/atom x 10.0 atoms) = -32.0200 eV
Corrected energy = -760.0058 eV
|
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)