material
Mg2Ga
ID:
mp-30650
DOI:
10.17188/1205025
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-0.135 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. |
Density3.22 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 MauguinP62c [190] |
HallP 6c 2c |
Point Group6m2 |
Crystal Systemhexagonal |
Band Structure
Density of States
sign indicates spin ↑ ↓
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%)
X-Ray Absorption Spectra
Select an element to display a spectrum averaged over all sites of that element in the structure.
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Download spectra for every symmetrically equivalent absorption site in the structure.
Download FEFF Input parameters.
Substrates
Reference for minimal coincident interface area (MCIA) and elastic energy:substrate orientation:
| substrate material | substrate orientation | film orientation | MCIA† [Å2] |
|---|---|---|---|
| LaAlO3 (mp-2920) | <1 0 0> | <1 1 1> | 215.5 |
| AlN (mp-661) | <0 0 1> | <0 0 1> | 209.0 |
| CeO2 (mp-20194) | <1 1 0> | <0 0 1> | 209.0 |
| BaF2 (mp-1029) | <1 1 0> | <1 1 0> | 282.7 |
| BaF2 (mp-1029) | <1 1 1> | <0 0 1> | 209.0 |
| GaN (mp-804) | <1 0 0> | <1 0 0> | 217.6 |
| SiO2 (mp-6930) | <1 0 0> | <1 1 0> | 282.7 |
| KCl (mp-23193) | <1 1 1> | <0 0 1> | 209.0 |
| AlN (mp-661) | <1 0 0> | <1 0 0> | 272.1 |
| CeO2 (mp-20194) | <1 1 1> | <0 0 1> | 52.3 |
| DyScO3 (mp-31120) | <1 0 0> | <1 0 0> | 217.6 |
| DyScO3 (mp-31120) | <1 0 1> | <1 0 1> | 226.3 |
| KTaO3 (mp-3614) | <1 1 0> | <1 0 0> | 272.1 |
| CdS (mp-672) | <1 0 0> | <1 1 0> | 282.7 |
| CdS (mp-672) | <1 0 1> | <1 0 1> | 301.8 |
| LiF (mp-1138) | <1 1 1> | <0 0 1> | 209.0 |
| SiO2 (mp-6930) | <0 0 1> | <0 0 1> | 156.8 |
| DyScO3 (mp-31120) | <0 1 0> | <0 0 1> | 209.0 |
| TePb (mp-19717) | <1 0 0> | <0 0 1> | 261.3 |
| Te2Mo (mp-602) | <0 0 1> | <0 0 1> | 209.0 |
| DyScO3 (mp-31120) | <1 1 0> | <1 0 1> | 301.8 |
| InAs (mp-20305) | <1 0 0> | <1 1 0> | 188.5 |
| InAs (mp-20305) | <1 1 1> | <0 0 1> | 209.0 |
| Te2W (mp-22693) | <0 0 1> | <1 0 0> | 272.1 |
| GaSe (mp-1943) | <1 0 0> | <1 0 0> | 272.1 |
| BN (mp-984) | <1 0 0> | <0 0 1> | 209.0 |
| BN (mp-984) | <1 1 0> | <0 0 1> | 104.5 |
| BN (mp-984) | <1 1 1> | <1 0 1> | 301.8 |
| Te2W (mp-22693) | <1 0 0> | <1 0 1> | 301.8 |
| Ag (mp-124) | <1 1 0> | <1 0 0> | 217.6 |
| Ag (mp-124) | <1 1 1> | <0 0 1> | 209.0 |
| Bi2Te3 (mp-34202) | <0 0 1> | <0 0 1> | 52.3 |
| Al (mp-134) | <1 1 0> | <1 0 0> | 272.1 |
| LiNbO3 (mp-3731) | <0 0 1> | <0 0 1> | 209.0 |
| LiNbO3 (mp-3731) | <1 0 0> | <1 0 0> | 217.6 |
| CdTe (mp-406) | <1 0 0> | <0 0 1> | 261.3 |
| LiGaO2 (mp-5854) | <0 1 0> | <1 0 1> | 301.8 |
| SiC (mp-7631) | <0 0 1> | <0 0 1> | 156.8 |
| MgO (mp-1265) | <1 1 0> | <1 0 0> | 326.5 |
| Ge3(BiO3)4 (mp-23560) | <1 1 1> | <0 0 1> | 209.0 |
| LiTaO3 (mp-3666) | <0 0 1> | <0 0 1> | 209.0 |
| LiTaO3 (mp-3666) | <1 0 0> | <1 0 0> | 217.6 |
| MgO (mp-1265) | <1 1 1> | <0 0 1> | 209.0 |
| TiO2 (mp-2657) | <0 0 1> | <0 0 1> | 261.3 |
| C (mp-66) | <1 1 1> | <0 0 1> | 156.8 |
| GdScO3 (mp-5690) | <1 1 0> | <0 0 1> | 313.6 |
| C (mp-66) | <1 0 0> | <1 1 0> | 282.7 |
| GdScO3 (mp-5690) | <1 0 1> | <1 0 1> | 226.3 |
| Mg (mp-153) | <1 0 0> | <1 0 0> | 217.6 |
| KP(HO2)2 (mp-23959) | <0 0 1> | <1 0 0> | 217.6 |
Elasticity
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Similar Structures
Explanation of dissimilarity measure: Documentation.| material | dissimilarity | Ehull | # of elements |
|---|---|---|---|
| Li2Sb (mp-9563) | 0.6024 | 0.000 | 2 |
| Zr3Rh5 (mp-2626) | 0.4913 | 0.000 | 2 |
| SmAl (mp-978951) | 0.7127 | 0.000 | 2 |
| DyAl (mp-433) | 0.6995 | 0.000 | 2 |
| TbAl (mp-11225) | 0.6995 | 0.000 | 2 |
| HfSnRh (mp-2960) | 0.5005 | 0.000 | 3 |
| ZrSnRh (mp-4667) | 0.5108 | 0.000 | 3 |
| HfGaPd (mp-20381) | 0.4891 | 0.000 | 3 |
| ScSnPd (mp-17092) | 0.4427 | 0.000 | 3 |
| HfGaPt (mp-571609) | 0.5025 | 0.000 | 3 |
Calculation Summary
Structure Optimization
Run TypeGGA |
Energy Cutoff520 eV |
# of K-points12 |
U Values-- |
PseudopotentialsVASP PAW: Mg_pv Ga_d |
Final Energy/Atom-2.2079 eV |
Corrected Energy-39.7419 eV
-39.7419 eV = -39.7419 eV (uncorrected energy)
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Detailed input parameters and outputs for all calculations
ICSD IDs
- 103790
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)