material
Mg2Ru
ID:
mp-1077234
Final Magnetic Moment0.032 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 / Atom0.120 eVCalculated formation energy from the elements normalized to per atom in the unit cell. |
Energy Above Hull / Atom0.244 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. |
Density3.96 g/cm3The calculated bulk crystalline density, typically underestimated due calculated cell volumes overestimated on average by 3% (+/- 6%) |
Decomposes ToMg149Ru + Mg3Ru2 |
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 MauguinCmcm [63] |
Hall-C 2c 2 |
Point Groupmmm |
Crystal Systemorthorhombic |
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 |
|---|---|---|---|
| Na(TeMo)3 (mp-976892) | 0.5934 | 0.000 | 3 |
| In(TeMo)3 (mp-22061) | 0.6372 | 0.000 | 3 |
| Ni(TePd)2 (mp-12463) | 0.5354 | 0.000 | 3 |
| Co(TePd)2 (mp-12465) | 0.6004 | 0.000 | 3 |
| Al3FeSi2 (mp-505229) | 0.5776 | 0.000 | 3 |
| Ga5Pd (mp-30660) | 0.7004 | 0.000 | 2 |
| Ag2Se (mp-568889) | 0.6375 | 0.126 | 2 |
| SrIn (mp-608072) | 0.6804 | 0.000 | 2 |
| Sb2Pt3 (mp-15659) | 0.5926 | 0.000 | 2 |
| SrIn (mp-655461) | 0.6829 | 0.003 | 2 |
Calculation Summary
Structure Optimization
Run TypeGGA |
Energy Cutoff520 eV |
# of K-pointsNone |
U Values-- |
PseudopotentialsVASP PAW: Mg_pv Ru_pv |
Final Energy/Atom-4.0378 eV |
Corrected Energy-24.2270 eV
-24.2270 eV = -24.2270 eV (uncorrected energy)
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Detailed input parameters and outputs for all calculations
ICSD IDs
- 72493
- 72491
- 72492
Submitted by
User remarks:
- Magnesium ruthenium deuteride (2/1/4)
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)