material
GdInCu4
ID:
mp-1077293
Final Magnetic Moment7.026 μBCalculated total magnetic moment for the unit cell within the magnetic ordering provided (see below). Typically accurate to the second digit. |
Magnetic OrderingFiM |
Formation Energy / Atom-0.262 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. |
Density9.09 g/cm3The calculated bulk crystalline density, typically underestimated due calculated cell volumes overestimated on average by 3% (+/- 6%) |
Decomposes ToStable |
Band Gap0.074 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 MauguinF43m [216] |
HallF 4 2 3 |
Point Group43m |
Crystal Systemcubic |
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 |
|---|---|---|---|
| ZrInNi4 (mp-637771) | 0.0027 | 0.000 | 3 |
| YbNi4Au (mp-1024977) | 0.0009 | 0.040 | 3 |
| TmInCu4 (mp-1024957) | 0.0026 | 0.000 | 3 |
| GdNi4Au (mp-1077131) | 0.0025 | 0.015 | 3 |
| YbCdNi4 (mp-1077738) | 0.0027 | 0.000 | 3 |
| YCo2 (mp-1077486) | 0.0009 | 0.000 | 2 |
| CeRu2 (mp-1077792) | 0.0009 | 0.000 | 2 |
| HfFe2 (mp-1077143) | 0.0009 | 0.000 | 2 |
| MgIn2 (mp-1077016) | 0.0009 | 0.145 | 2 |
| LaCo2 (mp-568769) | 0.0009 | 0.033 | 2 |
| Co (mp-1072089) | 0.0009 | 0.207 | 1 |
Calculation Summary
Structure Optimization
Run TypeGGA |
Energy Cutoff520 eV |
# of K-pointsNone |
U Values-- |
PseudopotentialsVASP PAW: Gd In_d Cu_pv |
Final Energy/Atom-5.8009 eV |
Corrected Energy-34.8054 eV
-34.8054 eV = -34.8054 eV (uncorrected energy)
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Detailed input parameters and outputs for all calculations
ICSD IDs
- 627611
Submitted by
User remarks:
- Gadolinium copper indide (1/4/1)
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)