material
RbMnBr3
ID:
mp-568231
DOI:
10.17188/1274321
Final Magnetic Moment3.696 μBCalculated total magnetic moment for the unit cell within the magnetic ordering provided (see below). Typically accurate to the second digit. |
Magnetic OrderingFM |
Formation Energy / Atom-1.060 eVCalculated formation energy from the elements normalized to per atom in the unit cell. |
Energy Above Hull / Atom0.151 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. |
Density3.80 g/cm3The calculated bulk crystalline density, typically underestimated due calculated cell volumes overestimated on average by 3% (+/- 6%) |
Decomposes ToRbMnBr3 |
Band Gap1.247 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 MauguinP63cm [185] |
HallP 6c 2 |
Point Group6mm |
Crystal Systemhexagonal |
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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Download FEFF Input parameters.
Substrates
Reference for minimal coincident interface area (MCIA) and elastic energy:substrate orientation:
| substrate material | substrate orientation | film orientation | MCIA† [Å2] |
|---|---|---|---|
| TePb (mp-19717) | <1 0 0> | <1 0 0> | 87.2 |
| GaSe (mp-1943) | <0 0 1> | <0 0 1> | 150.6 |
| LiGaO2 (mp-5854) | <0 1 0> | <1 0 0> | 261.5 |
| CdTe (mp-406) | <1 0 0> | <1 0 0> | 87.2 |
| TiO2 (mp-2657) | <0 0 1> | <1 0 0> | 87.2 |
| TiO2 (mp-2657) | <1 0 0> | <1 0 0> | 261.5 |
| TiO2 (mp-2657) | <1 1 0> | <1 0 0> | 174.3 |
| PbS (mp-21276) | <1 0 0> | <1 0 0> | 174.3 |
| InP (mp-20351) | <1 0 0> | <1 0 0> | 174.3 |
| InSb (mp-20012) | <1 0 0> | <1 0 0> | 87.2 |
| NdGaO3 (mp-3196) | <0 1 1> | <1 0 0> | 261.5 |
| Ni (mp-23) | <1 1 1> | <0 0 1> | 150.6 |
| SiC (mp-8062) | <1 0 0> | <1 0 0> | 174.3 |
| MgF2 (mp-1249) | <0 0 1> | <1 0 0> | 87.2 |
| ZnO (mp-2133) | <0 0 1> | <0 0 1> | 150.6 |
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.
Calculation Summary
Structure Optimization
Run TypeGGA |
Energy Cutoff520 eV |
# of K-pointsNone |
U Values-- |
PseudopotentialsVASP PAW: Rb_sv Mn_pv Br |
Final Energy/Atom-4.0704 eV |
Corrected Energy-122.1129 eV
-122.1129 eV = -122.1129 eV (uncorrected energy)
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Detailed input parameters and outputs for all calculations
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)