material
In5Br7
ID:
mp-568546
DOI:
10.17188/1274492
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 OrderingNon-magnetic |
Formation Energy / Atom-0.750 eVCalculated formation energy from the elements normalized to per atom in the unit cell. |
Energy Above Hull / Atom0.005 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. |
Density4.32 g/cm3The calculated bulk crystalline density, typically underestimated due calculated cell volumes overestimated on average by 3% (+/- 6%) |
Decomposes ToInBr + In2Br3 |
Band Gap2.072 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 |
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 |
|---|---|---|---|
| KBi(PS3)2 (mp-557437) | 0.5914 | 0.000 | 4 |
| NaSm(PS3)2 (mp-561232) | 0.5541 | 0.000 | 4 |
| NaCe(PSe3)2 (mp-569618) | 0.5389 | 0.000 | 4 |
| TlBi(PS3)2 (mp-556592) | 0.5996 | 0.000 | 4 |
| P2RhClF6 (mp-559115) | 0.5086 | 0.000 | 4 |
| In5Br7 (mp-652621) | 0.2334 | 0.007 | 2 |
| In5Br7 (mp-680178) | 0.1299 | 0.005 | 2 |
| B2H5 (mp-27990) | 0.7459 | 0.000 | 2 |
| Ag5CF4 (mp-29536) | 0.6041 | 0.245 | 3 |
| Rb4In2S5 (mp-27670) | 0.6598 | 0.006 | 3 |
| Pd(SeBr3)2 (mp-29496) | 0.6524 | 0.000 | 3 |
| Eu2Ge2Se5 (mp-628758) | 0.5863 | 0.019 | 3 |
| Cs7(In2Bi3)2 (mp-581533) | 0.6507 | 0.000 | 3 |
Calculation Summary
Structure Optimization
Run TypeGGA |
Energy Cutoff520 eV |
# of K-points3 |
U Values-- |
PseudopotentialsVASP PAW: In_d Br |
Final Energy/Atom-2.8340 eV |
Corrected Energy-272.0606 eV
-272.0606 eV = -272.0606 eV (uncorrected energy)
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Detailed input parameters and outputs for all calculations
ICSD IDs
- 69624
- 410106
Submitted by
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)