material
Re(TeBr2)2
ID:
mp-662556
DOI:
10.17188/1281413
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-0.364 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. |
Density5.03 g/cm3The calculated bulk crystalline density, typically underestimated due calculated cell volumes overestimated on average by 3% (+/- 6%) |
Decomposes ToStable |
Band Gap1.938 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 MauguinI4 [82] |
HallI 4 |
Point Group4 |
Crystal Systemtetragonal |
Electronic Structure
Band Structure and Density of States
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 |
|---|---|---|---|
| TlInS2 (mp-632539) | 0.7008 | 0.358 | 3 |
| Te10Mo3I10 (mp-505260) | 0.5953 | 0.000 | 3 |
| Re3Se4Cl (mp-580748) | 0.6269 | 0.000 | 3 |
| Nb(Te2I3)2 (mp-570873) | 0.5036 | 0.000 | 3 |
| Te6MoBr3 (mp-622262) | 0.6659 | 0.000 | 3 |
| ReTeSCl4 (mp-866713) | 0.3985 | 0.000 | 4 |
| ReTeSeCl4 (mp-866695) | 0.2839 | 0.000 | 4 |
| WSeS2Cl5 (mp-573078) | 0.5495 | 0.024 | 4 |
| MoSeS2Cl5 (mp-560907) | 0.5694 | 0.000 | 4 |
| NbTe2(SeI3)2 (mp-653891) | 0.5194 | 0.000 | 4 |
| PrS2 (mp-17329) | 0.6544 | 0.002 | 2 |
| CeS2 (mp-20594) | 0.6594 | 0.016 | 2 |
| PrS2 (mp-555096) | 0.6919 | 0.000 | 2 |
| LaS2 (mp-1508) | 0.6577 | 0.000 | 2 |
| WCl3 (mp-568772) | 0.6831 | 0.010 | 2 |
| As2Pb4S6ICl (mp-561299) | 0.6921 | 0.006 | 5 |
Calculation Summary
Structure Optimization
Run TypeGGA |
Energy Cutoff520 eV |
# of K-pointsNone |
U Values-- |
PseudopotentialsVASP PAW: Re_pv Te Br |
Final Energy/Atom-3.9755 eV |
Corrected Energy-111.3140 eV
-111.3140 eV = -111.3140 eV (uncorrected energy)
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Detailed input parameters and outputs for all calculations
ICSD IDs
- 78924
Submitted by
User remarks:
- Tetra-mue3-telluro-tetrahedro-tetrarhenium tetrakis(dibromotellurate) octabromide
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)