material
La12Au3I13
ID:
mp-674940
DOI:
10.17188/1282532
Final Magnetic Moment0.072 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-1.181 eVCalculated formation energy from the elements normalized to per atom in the unit cell. |
Energy Above Hull / Atom0.001 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 ToLaI2 + La3AuI3 + LaI |
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 |
Electronic Structure
Band Structure and Density of States
X-Ray Diffraction
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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 |
|---|---|---|---|
| La3PI3 (mp-29996) | 0.2337 | 0.000 | 3 |
| La3AsI3 (mp-29997) | 0.1249 | 0.000 | 3 |
| La3SbI3 (mp-29998) | 0.2318 | 0.000 | 3 |
| Gd3CCl3 (mp-28133) | 0.2180 | 0.000 | 3 |
| Tb3SiBr3 (mp-30232) | 0.2540 | 0.000 | 3 |
| Li6Mn5CoO12 (mp-861685) | 0.7281 | 0.053 | 4 |
| Li7Fe7SiO16 (mp-766752) | 0.7392 | 0.069 | 4 |
| Li3Fe2(CuO4)2 (mp-781767) | 0.7422 | 0.069 | 4 |
| Li6Mn5CoO12 (mp-868326) | 0.7281 | 0.053 | 4 |
| Yb2S3 (mp-619061) | 0.6748 | 0.503 | 2 |
| Sc2Te3 (mp-12383) | 0.7361 | 0.003 | 2 |
Calculation Summary
Structure Optimization
Run TypeGGA |
Energy Cutoff520 eV |
# of K-pointsNone |
U Values-- |
PseudopotentialsVASP PAW: La Au I |
Final Energy/Atom-4.3548 eV |
Corrected Energy-121.9346 eV
-121.9346 eV = -121.9346 eV (uncorrected energy)
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Detailed input parameters and outputs for all calculations
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)