material
Ba6Pr3I19
ID:
mp-570423
DOI:
10.17188/1275682
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-1.653 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. |
Density5.11 g/cm3The calculated bulk crystalline density, typically underestimated due calculated cell volumes overestimated on average by 3% (+/- 6%) |
Decomposes ToStable |
Band Gap1.020 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 MauguinC2/c [15] |
Hall-C 2yc |
Point Group2/m |
Crystal Systemmonoclinic |
Electronic Structure
Band Structure
Density of States
sign indicates spin ↑ ↓
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.
Download FEFF Input parameters.
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 |
|---|---|---|---|
| Li5Ca7Sn11 (mp-672336) | 0.7498 | 0.032 | 3 |
| BaLaCl5 (mp-772035) | 0.6144 | 0.062 | 3 |
| HfGa2Co (mp-21660) | 0.7487 | 0.000 | 3 |
| HfGa2Ni (mp-30269) | 0.7475 | 0.000 | 3 |
| K4Hf3Te17 (mp-581963) | 0.7246 | 0.000 | 3 |
| Mg2Si3 (mp-1072984) | 0.5477 | 0.253 | 2 |
| Mg9Si5 (mp-1074026) | 0.5888 | 0.242 | 2 |
| Mg9Si5 (mp-1074062) | 0.5567 | 0.229 | 2 |
| Mg3Si4 (mp-1075282) | 0.5152 | 0.262 | 2 |
| Mg5Si6 (mp-1075469) | 0.5841 | 0.232 | 2 |
Calculation Summary
Structure Optimization
Run TypeGGA |
Energy Cutoff520 eV |
# of K-pointsNone |
U Values-- |
PseudopotentialsVASP PAW: Ba_sv Pr_3 I |
Final Energy/Atom-3.6087 eV |
Corrected Energy-202.0865 eV
-202.0865 eV = -202.0865 eV (uncorrected energy)
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Detailed input parameters and outputs for all calculations
ICSD IDs
- 391319
Submitted by
User remarks:
- Tribarium tripraseodymium nonadecaiodide
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)