material
Zn13Sb10
ID:
mp-570748
DOI:
10.17188/1275885
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 OrderingNM |
Formation Energy / Atom-0.013 eVCalculated formation energy from the elements normalized to per atom in the unit cell. |
Energy Above Hull / Atom0.011 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. |
Density6.17 g/cm3The calculated bulk crystalline density, typically underestimated due calculated cell volumes overestimated on average by 3% (+/- 6%) |
Decomposes ToZnSb + Zn |
Band Gap0.471 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 MauguinP1 [2] |
Hall-P 1 |
Point Group1 |
Crystal Systemtriclinic |
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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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 |
|---|---|---|---|
| Bi2PbS4 (mp-641924) | 0.7102 | 0.006 | 3 |
| Li8Mn5O10 (mp-764701) | 0.7227 | 0.038 | 3 |
| Cu8GeSe6 (mp-570393) | 0.6915 | 0.064 | 3 |
| Sr3La4O9 (mp-757624) | 0.6335 | 0.058 | 3 |
| Li2FeF4 (mp-777665) | 0.7161 | 0.531 | 3 |
| Li7VO5F (mp-764407) | 0.7139 | 0.069 | 4 |
| Li7VO5F (mp-764775) | 0.6102 | 0.067 | 4 |
| Li7Mn(OF)3 (mp-764343) | 0.5778 | 0.085 | 4 |
| Li5MnO3F (mp-763434) | 0.6535 | 0.074 | 4 |
| Li7V(O2F)2 (mp-765831) | 0.6962 | 0.103 | 4 |
| Mo4P3 (mp-21833) | 0.7177 | 0.014 | 2 |
| MgSi2 (mp-1073409) | 0.7382 | 0.203 | 2 |
| MgSi2 (mp-1073523) | 0.7374 | 0.222 | 2 |
Calculation Summary
Structure Optimization
Run TypeGGA |
Energy Cutoff520 eV |
# of K-pointsNone |
U Values-- |
PseudopotentialsVASP PAW: Zn Sb |
Final Energy/Atom-2.5206 eV |
Corrected Energy-231.8927 eV
-231.8927 eV = -231.8927 eV (uncorrected energy)
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Detailed input parameters and outputs for all calculations
ICSD IDs
- 159093
- 159092
- 170627
Submitted by
User remarks:
- Zinc antimonide (12.8/10) - alpha, Hg-doped
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)