material
Th3Ga2
ID:
mp-30670
DOI:
10.17188/1205042
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-0.408 eVCalculated formation energy from the elements normalized to per atom in the unit cell. |
Energy Above Hull / Atom0.025 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. |
Density10.24 g/cm3The calculated bulk crystalline density, typically underestimated due calculated cell volumes overestimated on average by 3% (+/- 6%) |
Decomposes ToThGa + Th2Ga |
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 MauguinP4/mbm [127] |
Hall-P 4 2ab |
Point Group4/mmm |
Crystal Systemtetragonal |
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
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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] |
|---|---|---|---|
| AlN (mp-661) | <0 0 1> | <1 0 0> | 338.2 |
| AlN (mp-661) | <1 0 0> | <1 0 0> | 202.9 |
| AlN (mp-661) | <1 0 1> | <1 1 0> | 143.5 |
| AlN (mp-661) | <1 1 0> | <1 0 0> | 135.3 |
| CeO2 (mp-20194) | <1 0 0> | <1 0 0> | 270.5 |
| GaAs (mp-2534) | <1 0 0> | <0 0 1> | 64.3 |
| GaAs (mp-2534) | <1 1 0> | <1 0 0> | 135.3 |
| BaF2 (mp-1029) | <1 0 0> | <0 0 1> | 321.4 |
| BaF2 (mp-1029) | <1 1 0> | <1 0 1> | 290.5 |
| GaN (mp-804) | <0 0 1> | <1 0 0> | 135.3 |
| GaN (mp-804) | <1 0 0> | <0 0 1> | 257.1 |
| GaN (mp-804) | <1 0 1> | <1 0 1> | 290.5 |
| GaN (mp-804) | <1 1 0> | <1 1 0> | 239.1 |
| GaN (mp-804) | <1 1 1> | <1 0 0> | 270.5 |
| SiO2 (mp-6930) | <0 0 1> | <1 0 1> | 290.5 |
| SiO2 (mp-6930) | <1 0 0> | <1 0 0> | 169.1 |
| KCl (mp-23193) | <1 0 0> | <0 0 1> | 321.4 |
| KCl (mp-23193) | <1 1 0> | <1 0 1> | 290.5 |
| DyScO3 (mp-31120) | <0 0 1> | <1 0 0> | 270.5 |
| DyScO3 (mp-31120) | <0 1 0> | <0 0 1> | 128.5 |
| DyScO3 (mp-31120) | <1 0 0> | <1 0 0> | 135.3 |
| DyScO3 (mp-31120) | <1 0 1> | <0 0 1> | 321.4 |
| DyScO3 (mp-31120) | <1 1 0> | <0 0 1> | 64.3 |
| InAs (mp-20305) | <1 0 0> | <1 0 0> | 304.4 |
| ZnSe (mp-1190) | <1 0 0> | <0 0 1> | 64.3 |
| ZnSe (mp-1190) | <1 1 0> | <1 0 0> | 135.3 |
| KTaO3 (mp-3614) | <1 0 0> | <0 0 1> | 64.3 |
| KTaO3 (mp-3614) | <1 1 0> | <1 0 1> | 290.5 |
| KTaO3 (mp-3614) | <1 1 1> | <1 1 0> | 334.8 |
| CdS (mp-672) | <0 0 1> | <1 1 0> | 239.1 |
| CdS (mp-672) | <1 0 0> | <1 1 0> | 143.5 |
| CdS (mp-672) | <1 0 1> | <1 1 0> | 334.8 |
| CdS (mp-672) | <1 1 1> | <0 0 1> | 257.1 |
| LiF (mp-1138) | <1 0 0> | <1 1 0> | 334.8 |
| LiF (mp-1138) | <1 1 0> | <1 0 0> | 236.7 |
| LiF (mp-1138) | <1 1 1> | <1 1 0> | 334.8 |
| Te2W (mp-22693) | <0 0 1> | <1 0 0> | 304.4 |
| Te2W (mp-22693) | <0 1 1> | <1 1 1> | 240.3 |
| YVO4 (mp-19133) | <0 0 1> | <0 0 1> | 257.1 |
| TePb (mp-19717) | <1 1 0> | <1 0 1> | 290.5 |
| Te2Mo (mp-602) | <1 0 1> | <1 0 1> | 290.5 |
| Ag (mp-124) | <1 0 0> | <1 1 0> | 191.3 |
| Ag (mp-124) | <1 1 0> | <1 0 0> | 101.5 |
| GaSe (mp-1943) | <0 0 1> | <1 1 0> | 239.1 |
| BN (mp-984) | <0 0 1> | <1 0 0> | 270.5 |
| BN (mp-984) | <1 0 0> | <0 0 1> | 192.8 |
| BN (mp-984) | <1 0 1> | <1 0 0> | 236.7 |
| Bi2Se3 (mp-541837) | <0 0 1> | <1 1 0> | 239.1 |
| MoS2 (mp-1434) | <0 0 1> | <1 0 0> | 135.3 |
| MoS2 (mp-1434) | <1 1 0> | <1 1 0> | 239.1 |
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 |
|---|---|---|---|
| Be2Nb3 (mp-11272) | 0.1868 | 0.000 | 2 |
| Hf3Si2 (mp-2105) | 0.1279 | 0.000 | 2 |
| Th3Al2 (mp-2378) | 0.0314 | 0.049 | 2 |
| Th3Ge2 (mp-314) | 0.1016 | 0.000 | 2 |
| Zr3Ga2 (mp-30684) | 0.1890 | 0.000 | 2 |
| Nd2MgNi2 (mp-5925) | 0.0887 | 0.000 | 3 |
| Yb2InCu2 (mp-21500) | 0.0550 | 0.014 | 3 |
| Pr2MgNi2 (mp-2926) | 0.1049 | 0.000 | 3 |
| Pr2CdNi2 (mp-11990) | 0.1424 | 0.000 | 3 |
| La2MgNi2 (mp-4952) | 0.1391 | 0.000 | 3 |
Calculation Summary
Structure Optimization
Run TypeGGA |
Energy Cutoff520 eV |
# of K-points12 |
U Values-- |
PseudopotentialsVASP PAW: Ga_d Th |
Final Energy/Atom-6.0673 eV |
Corrected Energy-60.6735 eV
-60.6735 eV = -60.6735 eV (uncorrected energy)
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Detailed input parameters and outputs for all calculations
ICSD IDs
- 103988
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)