material
RbSi
ID:
mp-1074
DOI:
10.17188/1187326
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 OrderingUnknown |
Formation Energy / Atom-0.049 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. |
Density2.63 g/cm3The calculated bulk crystalline density, typically underestimated due calculated cell volumes overestimated on average by 3% (+/- 6%) |
Decomposes ToStable |
Band Gap1.350 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 MauguinP43n [218] |
HallP 4n 2 3 |
Point Group43m |
Crystal Systemcubic |
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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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> | 173.9 |
| Ag (mp-124) | <1 0 0> | <1 0 0> | 173.9 |
| CdTe (mp-406) | <1 0 0> | <1 0 0> | 173.9 |
| TiO2 (mp-2657) | <0 0 1> | <1 0 0> | 173.9 |
| InSb (mp-20012) | <1 0 0> | <1 0 0> | 173.9 |
| Au (mp-81) | <1 0 0> | <1 0 0> | 173.9 |
| SiC (mp-8062) | <1 0 0> | <1 0 0> | 173.9 |
| MgF2 (mp-1249) | <1 0 0> | <1 0 0> | 173.9 |
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 |
|---|---|---|---|
| CsGe (mp-1273) | 0.0841 | 0.000 | 2 |
| RbGe (mp-1888) | 0.1828 | 0.000 | 2 |
| CsSi (mp-1370) | 0.1156 | 0.000 | 2 |
| KSi (mp-1217) | 0.1257 | 0.000 | 2 |
| KGe (mp-2146) | 0.3024 | 0.000 | 2 |
| LaGaNi (mp-637926) | 0.5515 | 0.136 | 3 |
| CaIn2Ir (mp-20846) | 0.5758 | 0.000 | 3 |
| MgNi2P (mp-17942) | 0.5562 | 0.000 | 3 |
| LiCuS (mp-766467) | 0.5765 | 0.035 | 3 |
| CeCu5Au (mp-12562) | 0.5825 | 0.000 | 3 |
Calculation Summary
Structure Optimization
Run TypeGGA |
Energy Cutoff520 eV |
# of K-points4 |
U Values-- |
PseudopotentialsVASP PAW: Si Rb_sv |
Final Energy/Atom-3.2443 eV |
Corrected Energy-207.6329 eV
-207.6329 eV = -207.6329 eV (uncorrected energy)
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Detailed input parameters and outputs for all calculations
ICSD IDs
- 409853
- 43519
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)