material
UGa
ID:
mp-971875
DOI:
10.17188/1313658
Final Magnetic Moment1.409 μBCalculated total magnetic moment for the unit cell within the magnetic ordering provided (see below). Typically accurate to the second digit. |
Magnetic OrderingFM |
Formation Energy / Atom-0.112 eVCalculated formation energy from the elements normalized to per atom in the unit cell. |
Energy Above Hull / Atom0.038 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. |
Density13.05 g/cm3The calculated bulk crystalline density, typically underestimated due calculated cell volumes overestimated on average by 3% (+/- 6%) |
Decomposes ToU + UGa3 |
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 MauguinP6m2 [187] |
HallP 6 2 |
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.
Apply Gaussian smoothing:
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 0 0> | 139.1 |
| LaAlO3 (mp-2920) | <1 1 0> | <1 1 0> | 240.8 |
| LaAlO3 (mp-2920) | <0 0 1> | <0 0 1> | 96.4 |
| LaAlO3 (mp-2920) | <1 0 1> | <0 0 1> | 229.9 |
| AlN (mp-661) | <0 0 1> | <0 0 1> | 96.4 |
| AlN (mp-661) | <1 1 1> | <1 0 0> | 108.2 |
| AlN (mp-661) | <1 0 0> | <1 1 0> | 80.3 |
| AlN (mp-661) | <1 0 1> | <1 0 0> | 123.6 |
| AlN (mp-661) | <1 1 0> | <1 1 0> | 26.8 |
| CeO2 (mp-20194) | <1 0 0> | <1 1 0> | 240.8 |
| CeO2 (mp-20194) | <1 1 0> | <1 0 0> | 170.0 |
| CeO2 (mp-20194) | <1 1 1> | <0 0 1> | 51.9 |
| GaAs (mp-2534) | <1 1 0> | <1 0 1> | 188.5 |
| GaAs (mp-2534) | <1 1 1> | <0 0 1> | 229.9 |
| GaAs (mp-2534) | <1 0 0> | <0 0 1> | 237.3 |
| BaF2 (mp-1029) | <1 0 0> | <0 0 1> | 200.3 |
| BaF2 (mp-1029) | <1 1 0> | <1 0 0> | 231.8 |
| BaF2 (mp-1029) | <1 1 1> | <0 0 1> | 66.8 |
| GaN (mp-804) | <1 0 0> | <1 1 0> | 133.8 |
| GaN (mp-804) | <0 0 1> | <0 0 1> | 118.7 |
| GaN (mp-804) | <1 0 1> | <1 0 0> | 139.1 |
| GaN (mp-804) | <1 1 0> | <1 0 0> | 200.9 |
| GaN (mp-804) | <1 1 1> | <1 0 1> | 154.2 |
| SiO2 (mp-6930) | <0 0 1> | <0 0 1> | 22.3 |
| SiO2 (mp-6930) | <1 0 0> | <0 0 1> | 192.8 |
| SiO2 (mp-6930) | <1 0 1> | <0 0 1> | 237.3 |
| SiO2 (mp-6930) | <1 1 0> | <1 1 1> | 194.4 |
| KCl (mp-23193) | <1 0 0> | <0 0 1> | 296.7 |
| KCl (mp-23193) | <1 1 0> | <1 0 0> | 231.8 |
| KCl (mp-23193) | <1 1 1> | <0 0 1> | 207.7 |
| DyScO3 (mp-31120) | <1 0 0> | <1 0 1> | 137.1 |
| DyScO3 (mp-31120) | <1 0 1> | <1 0 1> | 222.8 |
| DyScO3 (mp-31120) | <1 1 1> | <1 1 0> | 214.1 |
| DyScO3 (mp-31120) | <0 0 1> | <1 0 1> | 188.5 |
| DyScO3 (mp-31120) | <0 1 0> | <1 0 0> | 170.0 |
| DyScO3 (mp-31120) | <0 1 1> | <1 0 1> | 325.6 |
| DyScO3 (mp-31120) | <1 1 0> | <1 1 1> | 305.5 |
| InAs (mp-20305) | <1 1 1> | <0 0 1> | 66.8 |
| InAs (mp-20305) | <1 0 0> | <1 0 0> | 262.7 |
| InAs (mp-20305) | <1 1 0> | <1 0 0> | 262.7 |
| ZnSe (mp-1190) | <1 0 0> | <0 0 1> | 237.3 |
| ZnSe (mp-1190) | <1 1 0> | <1 0 1> | 188.5 |
| ZnSe (mp-1190) | <1 1 1> | <0 0 1> | 229.9 |
| KTaO3 (mp-3614) | <1 0 0> | <0 0 1> | 118.7 |
| KTaO3 (mp-3614) | <1 1 0> | <0 0 1> | 118.7 |
| KTaO3 (mp-3614) | <1 1 1> | <0 0 1> | 29.7 |
| CdS (mp-672) | <0 0 1> | <0 0 1> | 140.9 |
| LiF (mp-1138) | <1 1 1> | <0 0 1> | 29.7 |
| CdS (mp-672) | <1 0 0> | <0 0 1> | 170.6 |
| CdS (mp-672) | <1 0 1> | <0 0 1> | 155.8 |
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 |
|---|---|---|---|
| CrFeCoNi (mp-1012640) | 0.7484 | 0.057 | 4 |
| Tl3Br (mp-982064) | 0.0376 | 0.159 | 2 |
| ScSn3 (mp-972889) | 0.0671 | 0.096 | 2 |
| NaTm (mp-977206) | 0.0416 | 0.297 | 2 |
| NpPa3 (mp-977349) | 0.0635 | 0.242 | 2 |
| Tl3Cl (mp-983458) | 0.0948 | 0.176 | 2 |
| Zn2CuAu (mp-12759) | 0.6999 | 0.000 | 3 |
| Xe (mp-972256) | 0.4136 | 0.000 | 1 |
| Ce (mp-20736) | 0.1839 | 0.089 | 1 |
| Cr (mp-89) | 0.0777 | 0.408 | 1 |
| Ho (mp-144) | 0.5213 | 0.000 | 1 |
| Tl (mp-972351) | 0.4073 | 0.014 | 1 |
Calculation Summary
Structure Optimization
Run TypeGGA |
Energy Cutoff520 eV |
# of K-points364 |
U Values-- |
PseudopotentialsVASP PAW: U Ga_d |
Final Energy/Atom-7.2745 eV |
Corrected Energy-14.5490 eV
-14.5490 eV = -14.5490 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)