material
SmMg2
ID:
mp-529
DOI:
10.17188/1263183
Final Magnetic Moment-0.000 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-0.095 eVCalculated formation energy from the elements normalized to per atom in the unit cell. |
Energy Above Hull / Atom0.015 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. |
Density4.12 g/cm3The calculated bulk crystalline density, typically underestimated due calculated cell volumes overestimated on average by 3% (+/- 6%) |
Decomposes ToSmMg + SmMg3 |
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 MauguinFd3m [227] |
HallF 4d 2 3 1d |
Point Groupm3m |
Crystal Systemcubic |
Band Structure
Density of States
sign indicates spin ↑ ↓
- 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%)
X-Ray Absorption Spectra
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Substrates
Reference for minimal coincident interface area (MCIA) and elastic energy:substrate orientation:
| substrate material | substrate orientation | film orientation | MCIA† [Å2] |
|---|---|---|---|
| CeO2 (mp-20194) | <1 0 0> | <1 0 0> | 148.8 |
| GaAs (mp-2534) | <1 0 0> | <1 0 0> | 297.5 |
| SiO2 (mp-6930) | <0 0 1> | <1 0 0> | 223.2 |
| SiO2 (mp-6930) | <1 1 1> | <1 1 0> | 105.2 |
| GaSb (mp-1156) | <1 0 0> | <1 0 0> | 74.4 |
| GaSb (mp-1156) | <1 1 0> | <1 1 0> | 105.2 |
| SrTiO3 (mp-4651) | <1 1 0> | <1 0 0> | 297.5 |
| Cu (mp-30) | <1 1 1> | <1 0 0> | 223.2 |
| GaTe (mp-542812) | <1 0 1> | <1 0 0> | 297.5 |
| InAs (mp-20305) | <1 0 0> | <1 0 0> | 74.4 |
| InAs (mp-20305) | <1 1 0> | <1 1 0> | 105.2 |
| ZnSe (mp-1190) | <1 0 0> | <1 0 0> | 297.5 |
| KTaO3 (mp-3614) | <1 0 0> | <1 0 0> | 148.8 |
| KTaO3 (mp-3614) | <1 1 0> | <1 1 0> | 210.4 |
| Ge (mp-32) | <1 0 0> | <1 0 0> | 297.5 |
| LiF (mp-1138) | <1 0 0> | <1 0 0> | 148.8 |
| LiF (mp-1138) | <1 1 0> | <1 1 0> | 210.4 |
| CaF2 (mp-2741) | <1 0 0> | <1 0 0> | 148.8 |
| ZnTe (mp-2176) | <1 0 0> | <1 0 0> | 74.4 |
| ZnTe (mp-2176) | <1 1 0> | <1 1 0> | 105.2 |
| Ag (mp-124) | <1 0 0> | <1 1 1> | 257.7 |
| Al (mp-134) | <1 0 0> | <1 0 0> | 148.8 |
| Al (mp-134) | <1 1 0> | <1 1 0> | 210.4 |
| LiGaO2 (mp-5854) | <0 1 1> | <1 0 0> | 223.2 |
| TeO2 (mp-2125) | <0 0 1> | <1 0 0> | 297.5 |
| TeO2 (mp-2125) | <0 1 0> | <1 1 0> | 210.4 |
| TeO2 (mp-2125) | <1 0 0> | <1 1 0> | 210.4 |
| TeO2 (mp-2125) | <1 1 0> | <1 0 0> | 297.5 |
| Fe3O4 (mp-19306) | <1 0 0> | <1 0 0> | 74.4 |
| Fe3O4 (mp-19306) | <1 1 0> | <1 1 0> | 105.2 |
| Fe3O4 (mp-19306) | <1 1 1> | <1 1 1> | 128.8 |
| C (mp-66) | <1 1 1> | <1 0 0> | 223.2 |
| LaF3 (mp-905) | <0 0 1> | <1 0 0> | 223.2 |
| PbS (mp-21276) | <1 0 0> | <1 0 0> | 74.4 |
| PbS (mp-21276) | <1 1 0> | <1 1 0> | 105.2 |
| GaP (mp-2490) | <1 0 0> | <1 0 0> | 148.8 |
| Ni (mp-23) | <1 1 0> | <1 1 0> | 105.2 |
| PbSe (mp-2201) | <1 0 0> | <1 0 0> | 74.4 |
| PbSe (mp-2201) | <1 1 0> | <1 1 0> | 105.2 |
| BaTiO3 (mp-5986) | <1 0 1> | <1 1 0> | 210.4 |
| NdGaO3 (mp-3196) | <1 1 0> | <1 0 0> | 297.5 |
| Ga2O3 (mp-886) | <1 1 0> | <1 1 0> | 210.4 |
| Si (mp-149) | <1 0 0> | <1 0 0> | 148.8 |
| Au (mp-81) | <1 0 0> | <1 0 0> | 297.5 |
| CdSe (mp-2691) | <1 0 0> | <1 0 0> | 74.4 |
| CdSe (mp-2691) | <1 1 0> | <1 1 0> | 105.2 |
| C (mp-48) | <0 0 1> | <1 1 0> | 105.2 |
| NaCl (mp-22862) | <1 0 0> | <1 0 0> | 297.5 |
| CaCO3 (mp-3953) | <0 0 1> | <1 0 0> | 223.2 |
| CaCO3 (mp-3953) | <1 1 0> | <1 0 0> | 148.8 |
Elasticity
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Similar Structures
Explanation of dissimilarity measure: Documentation.| material | dissimilarity | Ehull | # of elements |
|---|---|---|---|
| ZrCr2 (mp-903) | 0.0000 | 0.000 | 2 |
| LaPt2 (mp-912) | 0.0000 | 0.000 | 2 |
| ZrCo2 (mp-929) | 0.0000 | 0.000 | 2 |
| PrRh2 (mp-2529) | 0.0000 | 0.000 | 2 |
| YbPt2 (mp-410) | 0.0000 | 0.000 | 2 |
| ScNi4Sn (mp-11808) | 0.0013 | 0.000 | 3 |
| ZrInNi4 (mp-637771) | 0.0009 | 0.005 | 3 |
| ScInCu4 (mp-13240) | 0.0046 | 0.000 | 3 |
| YbNi4Au (mp-1024977) | 0.0002 | 0.040 | 3 |
| TmInCu4 (mp-1024957) | 0.0015 | 0.000 | 3 |
Calculation Summary
Structure Optimization
Run TypeGGA |
Energy Cutoff520 eV |
# of K-points28 |
U Values-- |
PseudopotentialsVASP PAW: Mg_pv Sm_3 |
Final Energy/Atom-2.7297 eV |
Corrected Energy-16.3784 eV
-16.3784 eV = -16.3784 eV (uncorrected energy)
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Detailed input parameters and outputs for all calculations
ICSD IDs
- 642841
- 104867
Submitted by
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)