material
Ca(FeSi)2
ID:
mp-1068250
Final Magnetic Moment0.002 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 / Atom-0.441 eVCalculated formation energy from the elements normalized to per atom in the unit cell. |
Energy Above Hull / Atom0.018 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. |
Density4.49 g/cm3The calculated bulk crystalline density, typically underestimated due calculated cell volumes overestimated on average by 3% (+/- 6%) |
Decomposes ToFe3Si + Ca2Si + FeSi |
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 |
Electronic Structure
Topological ClassificationSM*
|
SubclassificationES†
|
Crossing TypeLine
|
Band Structure and Density of States
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 |
|---|---|---|---|
| Ca(CoP)2 (mp-3210) | 0.0574 | 0.000 | 3 |
| Ce(CoAs)2 (mp-568182) | 0.0463 | 0.000 | 3 |
| Pr(PRu)2 (mp-570236) | 0.0556 | 0.000 | 3 |
| La(AsRu)2 (mp-569188) | 0.0356 | 0.000 | 3 |
| Ce(NiAs)2 (mp-21006) | 0.0563 | 0.020 | 3 |
| La3Cu4(P2O)2 (mp-6309) | 0.4938 | 0.000 | 4 |
| ThZn4 (mp-536) | 0.2989 | 0.000 | 2 |
| SrAl4 (mp-2775) | 0.2952 | 0.000 | 2 |
| SrGa4 (mp-1827) | 0.2843 | 0.000 | 2 |
| BaAl4 (mp-1903) | 0.2358 | 0.000 | 2 |
| BaIn4 (mp-22687) | 0.2870 | 0.000 | 2 |
Calculation Summary
Structure Optimization
Run TypeGGA |
Energy Cutoff520 eV |
# of K-pointsNone |
U Values-- |
PseudopotentialsVASP PAW: Ca_sv Fe_pv Si |
Final Energy/Atom-6.3981 eV |
Corrected Energy-31.9906 eV
-31.9906 eV = -31.9906 eV (uncorrected energy)
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Detailed input parameters and outputs for all calculations
ICSD IDs
- 425467
Submitted by
User remarks:
- Calcium iron silicide (1/2/2)
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)