material
La12Au3I13
ID:
mp-674940
DOI:
10.17188/1282532
Final Magnetic Moment0.100 μBCalculated total magnetic moment for the unit cell within the magnetic ordering provided (see below). Typically accurate to the second digit. |
Magnetic OrderingNon-magnetic |
Formation Energy / Atom-1.187 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. |
Density6.17 g/cm3The calculated bulk crystalline density, typically underestimated due calculated cell volumes overestimated on average by 3% (+/- 6%) |
Decomposes ToStable |
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 MauguinR32 [155] |
HallR 3 2" |
Point Group32 |
Crystal Systemtrigonal |
Band Structure
Density of States
sign indicates spin ↑ ↓
- 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 |
|---|---|---|---|
| Li3Mn3SiO8 (mp-761765) | 0.7194 | 0.088 | 4 |
| Na2Cu2TeO6 (mp-551283) | 0.6387 | 0.011 | 4 |
| Li6Mn5CoO12 (mp-868326) | 0.6784 | 0.051 | 4 |
| Li4Fe2SiO7 (mp-763637) | 0.7242 | 0.071 | 4 |
| Li3TiMn3O8 (mp-769924) | 0.7108 | 0.064 | 4 |
| Cr2Te3 (mp-2750) | 0.5926 | 0.000 | 2 |
| Cr2S3 (mp-555569) | 0.6231 | 0.035 | 2 |
| Yb2S3 (mp-619061) | 0.6645 | 0.514 | 2 |
| Cr2S3 (mp-849081) | 0.6658 | 0.000 | 2 |
| Cr2S3 (mp-849083) | 0.6546 | 0.002 | 2 |
| La3AsI3 (mp-29997) | 0.1327 | 0.000 | 3 |
| La3PI3 (mp-29996) | 0.2351 | 0.000 | 3 |
| La3SbI3 (mp-29998) | 0.2671 | 0.000 | 3 |
| Tb3SiBr3 (mp-30232) | 0.2584 | 0.000 | 3 |
| Gd3CCl3 (mp-28133) | 0.2111 | 0.000 | 3 |
Calculation Summary
Structure Optimization
Run TypeGGA |
Energy Cutoff520 eV |
# of K-points6 |
U Values-- |
PseudopotentialsVASP PAW: La Au I |
Final Energy/Atom-4.3546 eV |
Corrected Energy-121.9281 eV
-121.9281 eV = -121.9281 eV (uncorrected energy)
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Detailed input parameters and outputs for all calculations
Submitted by
User remarks:
- ordering of disordered crystal
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)