material
Sr2MgMoO6
ID:
mp-1078539
Final Magnetic Moment0.006 μBCalculated total magnetic moment for the unit cell within the magnetic ordering provided (see below). Typically accurate to the second digit. |
Magnetic OrderingNM |
Formation Energy / Atom-2.907 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. |
Density5.08 g/cm3The calculated bulk crystalline density, typically underestimated due calculated cell volumes overestimated on average by 3% (+/- 6%) |
Decomposes ToStable |
Band Gap2.366 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 MauguinI4/m [87] |
Hall-I 4 |
Point Group4/m |
Crystal Systemtetragonal |
X-Ray Diffraction
-
Select radiation source:
- Cu
- Ag
- Mo
- Fe
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%)
Elasticity
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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Similar Structures
Explanation of dissimilarity measure:
Documentation.
| material | dissimilarity | Ehull | # of elements |
|---|---|---|---|
| KMnF3 (mp-555359) | 0.1864 | 0.000 | 3 |
| CsPbBr3 (mp-1014168) | 0.1944 | 0.009 | 3 |
| EuTiO3 (mp-1079111) | 0.1949 | 0.000 | 3 |
| LaAlO3 (mp-1080080) | 0.2137 | 0.001 | 3 |
| KMnF3 (mp-611990) | 0.1876 | 0.000 | 3 |
| Sr2NiWO6 (mp-795717) | 0.1078 | 0.000 | 4 |
| Rb2NaHoF6 (mp-15318) | 0.0816 | 0.000 | 4 |
| Sr2NiIrO6 (mp-1078518) | 0.0794 | 0.000 | 4 |
| Sr2ZrTiO6 (mp-1080028) | 0.1180 | 0.017 | 4 |
| Sr2MgReO6 (mp-1078868) | 0.0534 | 0.000 | 4 |
| Sr8Mg3Fe(MoO6)4 (mp-744025) | 0.1590 | 0.054 | 5 |
| Sr10Fe4Co(MoO6)5 (mp-745112) | 0.1439 | 0.016 | 5 |
| Sr20FeCo9(MoO6)10 (mp-706242) | 0.1213 | 0.000 | 5 |
| Na3SrTiNb3O12 (mp-695396) | 0.2421 | 0.033 | 5 |
| Sr20Fe9Co(MoO6)10 (mp-745210) | 0.2270 | 0.000 | 5 |
| Na5Ca2Ce3Ti8Nb2O30 (mp-721094) | 0.6459 | 0.065 | 6 |
Calculation Summary
Structure Optimization
Run TypeGGA+U |
Energy Cutoff520 eV |
# of K-pointsNone |
U ValuesMo: 4.38 eV |
PseudopotentialsVASP PAW: Sr_sv Mg_pv Mo_pv O |
Final Energy/Atom-6.6832 eV |
Corrected Energy-74.1556 eV
Uncorrected energy = -66.8316 eV
Composition-based energy adjustment (-0.687 eV/atom x 6.0 atoms) = -4.1220 eV
Composition-based energy adjustment (-3.202 eV/atom x 1.0 atoms) = -3.2020 eV
Corrected energy = -74.1556 eV
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Detailed input parameters and outputs for all calculations
ICSD IDs
- 187662
Submitted by
User remarks:
- Distrontium magnesium molybdenum hexaoxide
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)