material
SmGa2
ID:
mp-477
DOI:
10.17188/1208391
Final Magnetic Moment0.000 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-0.685 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. |
Density7.24 g/cm3The calculated bulk crystalline density, typically underestimated due calculated cell volumes overestimated on average by 3% (+/- 6%) |
Decomposes ToStable |
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 MauguinP6/mmm [191] |
Hall-P 6 2 |
Point Group6/mmm |
Crystal Systemhexagonal |
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] |
|---|---|---|---|
| AlN (mp-661) | <1 0 1> | <1 0 1> | 119.5 |
| AlN (mp-661) | <1 1 0> | <1 1 0> | 187.3 |
| CeO2 (mp-20194) | <1 1 0> | <1 0 1> | 262.9 |
| CeO2 (mp-20194) | <1 1 1> | <0 0 1> | 204.1 |
| GaAs (mp-2534) | <1 1 0> | <0 0 1> | 313.9 |
| BaF2 (mp-1029) | <1 1 1> | <0 0 1> | 204.1 |
| GaN (mp-804) | <1 0 0> | <1 0 1> | 119.5 |
| GaN (mp-804) | <1 0 1> | <1 0 1> | 167.3 |
| GaN (mp-804) | <1 1 0> | <1 0 1> | 119.5 |
| SiO2 (mp-6930) | <0 0 1> | <1 1 0> | 62.4 |
| SiO2 (mp-6930) | <1 1 1> | <1 1 0> | 156.0 |
| KCl (mp-23193) | <1 0 0> | <1 0 0> | 162.2 |
| KCl (mp-23193) | <1 1 0> | <0 0 1> | 235.4 |
| DyScO3 (mp-31120) | <0 0 1> | <1 0 1> | 119.5 |
| DyScO3 (mp-31120) | <0 1 0> | <1 0 1> | 262.9 |
| DyScO3 (mp-31120) | <1 0 0> | <1 0 1> | 262.9 |
| LaAlO3 (mp-2920) | <0 0 1> | <1 1 1> | 174.7 |
| AlN (mp-661) | <0 0 1> | <0 0 1> | 109.9 |
| AlN (mp-661) | <1 0 0> | <1 1 1> | 139.7 |
| AlN (mp-661) | <1 1 1> | <0 0 1> | 235.4 |
| CeO2 (mp-20194) | <1 0 0> | <1 0 0> | 144.1 |
| GaAs (mp-2534) | <1 0 0> | <1 0 0> | 162.2 |
| BaF2 (mp-1029) | <1 0 0> | <1 0 0> | 162.2 |
| GaN (mp-804) | <0 0 1> | <1 1 0> | 62.4 |
| GaN (mp-804) | <1 1 1> | <1 0 1> | 215.1 |
| SiO2 (mp-6930) | <1 0 0> | <1 0 1> | 167.3 |
| SiO2 (mp-6930) | <1 0 1> | <1 1 0> | 312.1 |
| SiO2 (mp-6930) | <1 1 0> | <1 0 0> | 144.1 |
| KCl (mp-23193) | <1 1 1> | <0 0 1> | 204.1 |
| DyScO3 (mp-31120) | <0 1 1> | <1 1 0> | 218.5 |
| DyScO3 (mp-31120) | <1 0 1> | <1 0 1> | 215.1 |
| DyScO3 (mp-31120) | <1 1 0> | <1 0 0> | 306.3 |
| InAs (mp-20305) | <1 0 0> | <1 0 0> | 36.0 |
| InAs (mp-20305) | <1 1 1> | <0 0 1> | 62.8 |
| ZnSe (mp-1190) | <1 0 0> | <1 0 0> | 162.2 |
| ZnSe (mp-1190) | <1 1 0> | <0 0 1> | 313.9 |
| KTaO3 (mp-3614) | <1 0 0> | <1 0 0> | 144.1 |
| KTaO3 (mp-3614) | <1 1 0> | <1 0 1> | 310.7 |
| KTaO3 (mp-3614) | <1 1 1> | <0 0 1> | 109.9 |
| CdS (mp-672) | <0 0 1> | <0 0 1> | 15.7 |
| CdS (mp-672) | <1 0 0> | <1 0 0> | 90.1 |
| CdS (mp-672) | <1 0 1> | <1 0 1> | 167.3 |
| CdS (mp-672) | <1 1 0> | <1 1 0> | 156.0 |
| CdS (mp-672) | <1 1 1> | <0 0 1> | 266.8 |
| LiF (mp-1138) | <1 0 0> | <1 0 0> | 144.1 |
| LiF (mp-1138) | <1 1 1> | <0 0 1> | 109.9 |
| Te2W (mp-22693) | <0 0 1> | <1 0 1> | 262.9 |
| Te2W (mp-22693) | <0 1 1> | <1 0 0> | 288.3 |
| Te2W (mp-22693) | <1 1 1> | <0 0 1> | 235.4 |
| YVO4 (mp-19133) | <1 0 0> | <1 1 0> | 93.6 |
Elasticity
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Similar Structures
Explanation of dissimilarity measure: Documentation.| material | dissimilarity | Ehull | # of elements |
|---|---|---|---|
| GdGa2 (mp-19773) | 0.0151 | 0.000 | 2 |
| ThGa2 (mp-11419) | 0.0049 | 0.003 | 2 |
| NdGd2 (mp-582464) | 0.0136 | 1.671 | 2 |
| GdSi2 (mp-20125) | 0.0168 | 0.025 | 2 |
| MnB2 (mp-585) | 0.0160 | 0.088 | 2 |
| YbSiCu (mp-8124) | 0.0106 | 0.007 | 3 |
| BaAgP (mp-9899) | 0.0053 | 0.000 | 3 |
| SrSbPt (mp-8605) | 0.0077 | 0.000 | 3 |
| CeHSe (mp-24011) | 0.0106 | 0.000 | 3 |
| SrLiP (mp-10614) | 0.0051 | 0.080 | 3 |
Calculation Summary
Structure Optimization
Run TypeGGA |
Energy Cutoff520 eV |
# of K-points50 |
U Values-- |
PseudopotentialsVASP PAW: Ga_d Sm_3 |
Final Energy/Atom-4.2780 eV |
Corrected Energy-12.8339 eV
-12.8339 eV = -12.8339 eV (uncorrected energy)
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Detailed input parameters and outputs for all calculations
ICSD IDs
- 635438
- 103965
- 103966
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)