material
MgGa
ID:
mp-574266
DOI:
10.17188/1276563
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 OrderingNon-magnetic |
Formation Energy / Atom-0.104 eVCalculated formation energy from the elements normalized to per atom in the unit cell. |
Energy Above Hull / Atom0.030 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. |
Density3.94 g/cm3The calculated bulk crystalline density, typically underestimated due calculated cell volumes overestimated on average by 3% (+/- 6%) |
Decomposes ToMg2Ga + MgGa2 |
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 MauguinI41/a [88] |
HallI 4bw 1bw |
Point Group4/m |
Crystal Systemtetragonal |
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 0> | 121.9 |
| GaAs (mp-2534) | <1 0 0> | <1 0 0> | 304.8 |
| GaAs (mp-2534) | <1 1 0> | <1 0 0> | 243.9 |
| GaN (mp-804) | <1 0 1> | <1 1 0> | 172.4 |
| DyScO3 (mp-31120) | <1 0 0> | <1 0 0> | 182.9 |
| InAs (mp-20305) | <1 1 1> | <1 1 0> | 258.7 |
| YVO4 (mp-19133) | <0 0 1> | <0 0 1> | 108.3 |
| Ag (mp-124) | <1 0 0> | <1 0 0> | 304.8 |
| Ag (mp-124) | <1 1 0> | <1 0 0> | 121.9 |
| LiNbO3 (mp-3731) | <1 0 1> | <1 0 0> | 304.8 |
| TeO2 (mp-2125) | <1 0 1> | <1 0 0> | 243.9 |
| TiO2 (mp-2657) | <1 1 0> | <1 0 0> | 304.8 |
| C (mp-66) | <1 0 0> | <0 0 1> | 216.6 |
| C (mp-66) | <1 1 0> | <1 0 0> | 182.9 |
| GdScO3 (mp-5690) | <0 0 1> | <1 1 0> | 258.7 |
| GdScO3 (mp-5690) | <1 0 0> | <1 0 0> | 182.9 |
| Mg (mp-153) | <1 0 0> | <1 0 0> | 304.8 |
| Mg (mp-153) | <1 0 1> | <1 0 0> | 243.9 |
| PbS (mp-21276) | <1 0 0> | <1 0 0> | 243.9 |
| InP (mp-20351) | <1 1 0> | <1 0 0> | 243.9 |
| TbScO3 (mp-31119) | <0 0 1> | <1 1 0> | 258.7 |
| TbScO3 (mp-31119) | <1 0 0> | <1 0 0> | 182.9 |
| InSb (mp-20012) | <1 0 0> | <0 0 1> | 216.6 |
| BaTiO3 (mp-5986) | <1 0 1> | <1 0 0> | 182.9 |
| GaN (mp-804) | <1 0 0> | <1 0 0> | 304.8 |
| DyScO3 (mp-31120) | <0 0 1> | <1 1 0> | 258.7 |
| DyScO3 (mp-31120) | <1 0 1> | <1 1 0> | 172.4 |
| Au (mp-81) | <1 1 1> | <1 0 0> | 61.0 |
| ZnSe (mp-1190) | <1 0 0> | <1 0 0> | 304.8 |
| ZnSe (mp-1190) | <1 1 0> | <1 0 0> | 243.9 |
| KTaO3 (mp-3614) | <1 1 0> | <1 1 0> | 258.7 |
| CdS (mp-672) | <1 1 1> | <1 0 0> | 304.8 |
| LiF (mp-1138) | <1 0 0> | <0 0 1> | 216.6 |
| LiF (mp-1138) | <1 1 0> | <1 0 0> | 121.9 |
| WSe2 (mp-1821) | <0 0 1> | <1 0 0> | 304.8 |
| WSe2 (mp-1821) | <1 0 1> | <1 0 0> | 304.8 |
| WSe2 (mp-1821) | <1 1 0> | <1 1 0> | 86.2 |
| NaCl (mp-22862) | <1 0 0> | <1 0 0> | 304.8 |
| ZrO2 (mp-2858) | <0 0 1> | <0 0 1> | 108.3 |
| TePb (mp-19717) | <1 0 0> | <0 0 1> | 216.6 |
| Ag (mp-124) | <1 1 1> | <1 0 0> | 61.0 |
| BN (mp-984) | <1 1 0> | <1 0 0> | 243.9 |
| CaCO3 (mp-3953) | <1 0 0> | <1 0 0> | 182.9 |
| YAlO3 (mp-3792) | <1 1 0> | <0 0 1> | 108.3 |
| LiNbO3 (mp-3731) | <0 0 1> | <1 0 0> | 182.9 |
| Al (mp-134) | <1 1 0> | <1 1 0> | 258.7 |
| CdWO4 (mp-19387) | <1 0 0> | <1 0 0> | 61.0 |
| CdWO4 (mp-19387) | <1 0 1> | <1 1 0> | 86.2 |
| TiO2 (mp-390) | <1 0 1> | <1 0 0> | 121.9 |
| MgF2 (mp-1249) | <0 0 1> | <0 0 1> | 108.3 |
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 |
|---|---|---|---|
| VRh (mp-971751) | 0.6302 | 0.000 | 2 |
| RbTe (mp-8360) | 0.5857 | 0.026 | 2 |
| HfIr (mp-1007786) | 0.6738 | 0.000 | 2 |
| PrAu6 (mp-569032) | 0.6907 | 0.000 | 2 |
| TiNi (mp-1048) | 0.4783 | 0.000 | 2 |
| YSiPd2 (mp-28024) | 0.5998 | 0.000 | 3 |
| ErGePd2 (mp-20819) | 0.6016 | 0.000 | 3 |
| MgNi2P (mp-17942) | 0.6882 | 0.000 | 3 |
| ErSiPd2 (mp-3352) | 0.6226 | 0.000 | 3 |
| CeGaPd2 (mp-639863) | 0.6063 | 0.000 | 3 |
Calculation Summary
Structure Optimization
Run TypeGGA |
Energy Cutoff520 eV |
# of K-points42 |
U Values-- |
PseudopotentialsVASP PAW: Mg_pv Ga_d |
Final Energy/Atom-2.4166 eV |
Corrected Energy-38.6660 eV
-38.6660 eV = -38.6660 eV (uncorrected energy)
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Detailed input parameters and outputs for all calculations
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)