material
EuZn13
ID:
mp-669703
DOI:
10.17188/1281724
Final Magnetic Moment6.889 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-0.172 eVCalculated formation energy from the elements normalized to per atom in the unit cell. |
Energy Above Hull / Atom0.004 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. |
Density7.31 g/cm3The calculated bulk crystalline density, typically underestimated due calculated cell volumes overestimated on average by 3% (+/- 6%) |
Decomposes ToEu4Zn51 + Zn |
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 MauguinFm3c [226] |
Hall-F 4c 2 3 |
Point Groupm3m |
Crystal Systemcubic |
Electronic Structure
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%)
X-Ray Absorption Spectra
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Download spectra for every symmetrically equivalent absorption site in the structure.
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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 |
|---|---|---|---|
| LaFe9Si4 (mp-662529) | 0.3827 | 0.019 | 3 |
| SrCu9Si4 (mp-11142) | 0.3936 | 0.000 | 3 |
| SrCu9Ge4 (mp-11144) | 0.2635 | 0.000 | 3 |
| BaCu9Ge4 (mp-11145) | 0.2914 | 0.000 | 3 |
| LaCoCu12 (mp-13486) | 0.3350 | 0.001 | 3 |
| CsCd13 (mp-1713) | 0.1227 | 0.000 | 2 |
| KCd13 (mp-397) | 0.1463 | 0.000 | 2 |
| SrZn13 (mp-672707) | 0.1605 | 0.000 | 2 |
| RbCd13 (mp-1040) | 0.1365 | 0.000 | 2 |
| BaZn13 (mp-672225) | 0.1611 | 0.000 | 2 |
Calculation Summary
Structure Optimization
Run TypeGGA |
Energy Cutoff520 eV |
# of K-pointsNone |
U Values-- |
PseudopotentialsVASP PAW: Eu Zn |
Final Energy/Atom-2.0769 eV |
Corrected Energy-58.1539 eV
Uncorrected energy = -58.1539 eV
Corrected energy = -58.1539 eV
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Detailed input parameters and outputs for all calculations
ICSD IDs
- 103446
- 631709
Submitted by
User remarks:
- Europium zinc (1/13)
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)