material
ThFe2
ID:
mp-1062988
Final Magnetic Moment0.009 μBCalculated total magnetic moment for the unit cell within the magnetic ordering provided (see below). Typically accurate to the second digit. |
Magnetic OrderingNM |
Formation Energy / Atom0.320 eVCalculated formation energy from the elements normalized to per atom in the unit cell. |
Energy Above Hull / Atom0.651 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. |
Density9.87 g/cm3The calculated bulk crystalline density, typically underestimated due calculated cell volumes overestimated on average by 3% (+/- 6%) |
Decomposes ToTh2Fe7 + Th7Fe3 |
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 MauguinI4/mmm [139] |
Hall-I 4 2 |
Point Group4/mmm |
Crystal Systemtetragonal |
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%)
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 |
|---|---|---|---|
| TbCuAs2 (mp-7194) | 0.5158 | 0.000 | 3 |
| YCuAs2 (mp-10991) | 0.5157 | 0.000 | 3 |
| ErCuAs2 (mp-10993) | 0.5179 | 0.000 | 3 |
| DyCuAs2 (mp-10992) | 0.5159 | 0.000 | 3 |
| TmCuAs2 (mp-10994) | 0.5214 | 0.000 | 3 |
| ZrCuSiP (mp-20588) | 0.5583 | 0.000 | 4 |
| TiCuGeAs (mp-1078472) | 0.6635 | 0.044 | 4 |
| ZrCuGeAs (mp-1078698) | 0.5863 | 0.000 | 4 |
| ZrCuSiAs (mp-9929) | 0.6362 | 0.000 | 4 |
| HfCuGeAs (mp-1080723) | 0.6089 | 0.000 | 4 |
| CaPd2 (mp-1063133) | 0.6372 | 0.297 | 2 |
| EuPd2 (mp-1063311) | 0.6978 | 0.312 | 2 |
Calculation Summary
Structure Optimization
Run TypeGGA |
Energy Cutoff520 eV |
# of K-pointsNone |
U Values-- |
PseudopotentialsVASP PAW: Th Fe_pv |
Final Energy/Atom-7.5436 eV |
Corrected Energy-22.6309 eV
Uncorrected energy = -22.6309 eV
Corrected energy = -22.6309 eV
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Detailed input parameters and outputs for all calculations
ICSD IDs
- 18161
Submitted by
User remarks:
- Thorium diiron silicide
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)