material
Rb2Se5
ID:
mp-620372
DOI:
10.17188/1278025
Final Magnetic Moment0.004 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-0.587 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. |
Density3.86 g/cm3The calculated bulk crystalline density, typically underestimated due calculated cell volumes overestimated on average by 3% (+/- 6%) |
Decomposes ToStable |
Band Gap0.836 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 MauguinP212121 [19] |
HallP 2ac 2ab |
Point Group222 |
Crystal Systemorthorhombic |
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
Select an element to display a spectrum averaged over all sites of that element in the structure.
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Download spectra for every symmetrically equivalent absorption site in the structure.
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] |
|---|---|---|---|
| GaN (mp-804) | <0 0 1> | <0 0 1> | 311.0 |
| KCl (mp-23193) | <1 0 0> | <0 0 1> | 207.4 |
| KTaO3 (mp-3614) | <1 0 0> | <0 0 1> | 207.4 |
| KTaO3 (mp-3614) | <1 1 0> | <0 0 1> | 207.4 |
| CdS (mp-672) | <0 0 1> | <0 0 1> | 155.5 |
| CdS (mp-672) | <1 1 0> | <1 0 1> | 147.1 |
| LiF (mp-1138) | <1 1 0> | <0 1 1> | 142.3 |
| Te2W (mp-22693) | <0 0 1> | <0 1 0> | 132.6 |
| YVO4 (mp-19133) | <0 0 1> | <0 0 1> | 51.8 |
| YVO4 (mp-19133) | <1 0 0> | <1 0 0> | 137.7 |
| YVO4 (mp-19133) | <1 0 1> | <1 0 0> | 137.7 |
| YVO4 (mp-19133) | <1 1 0> | <1 1 0> | 191.1 |
| Te2Mo (mp-602) | <0 0 1> | <0 1 0> | 132.6 |
| Ag (mp-124) | <1 1 0> | <1 0 1> | 147.1 |
| GaSe (mp-1943) | <0 0 1> | <0 0 1> | 311.0 |
| Bi2Se3 (mp-541837) | <0 0 1> | <0 0 1> | 155.5 |
| MoS2 (mp-1434) | <0 0 1> | <0 0 1> | 311.0 |
| Al (mp-134) | <1 1 0> | <0 0 1> | 207.4 |
| Al (mp-134) | <1 1 1> | <1 1 1> | 198.0 |
| LiGaO2 (mp-5854) | <0 1 0> | <1 1 1> | 198.0 |
| CdTe (mp-406) | <1 1 0> | <0 0 1> | 311.0 |
| TeO2 (mp-2125) | <0 0 1> | <0 0 1> | 259.2 |
| TiO2 (mp-2657) | <1 0 0> | <0 0 1> | 207.4 |
| C (mp-66) | <1 0 0> | <0 0 1> | 51.8 |
| C (mp-66) | <1 1 0> | <0 0 1> | 259.2 |
| Mg (mp-153) | <0 0 1> | <0 0 1> | 311.0 |
| Mg (mp-153) | <1 0 0> | <0 0 1> | 311.0 |
| KP(HO2)2 (mp-23959) | <0 1 0> | <0 0 1> | 155.5 |
| LaF3 (mp-905) | <0 0 1> | <0 0 1> | 259.2 |
| LaF3 (mp-905) | <1 0 0> | <0 0 1> | 51.8 |
| LaF3 (mp-905) | <1 1 1> | <1 1 1> | 198.0 |
| PbS (mp-21276) | <1 1 1> | <0 0 1> | 311.0 |
| InP (mp-20351) | <1 1 1> | <0 0 1> | 311.0 |
| Ni (mp-23) | <1 0 0> | <0 0 1> | 207.4 |
| InSb (mp-20012) | <1 1 0> | <0 0 1> | 311.0 |
| BaTiO3 (mp-5986) | <0 0 1> | <0 0 1> | 207.4 |
| BaTiO3 (mp-5986) | <1 0 1> | <0 0 1> | 259.2 |
| BaTiO3 (mp-5986) | <1 1 0> | <0 0 1> | 259.2 |
| BaTiO3 (mp-5986) | <1 1 1> | <0 0 1> | 259.2 |
| Ga2O3 (mp-886) | <1 0 1> | <0 0 1> | 311.0 |
| Au (mp-81) | <1 1 0> | <1 0 1> | 147.1 |
| WS2 (mp-224) | <0 0 1> | <0 0 1> | 311.0 |
| WS2 (mp-224) | <1 0 0> | <0 0 1> | 311.0 |
| C (mp-48) | <1 0 1> | <1 1 1> | 198.0 |
| YAlO3 (mp-3792) | <0 1 0> | <0 0 1> | 155.5 |
| YAlO3 (mp-3792) | <0 1 1> | <1 1 0> | 191.1 |
| YAlO3 (mp-3792) | <1 0 0> | <0 0 1> | 155.5 |
| CdWO4 (mp-19387) | <1 0 1> | <0 0 1> | 259.2 |
| CdWO4 (mp-19387) | <1 1 1> | <0 1 0> | 265.1 |
| ZnO (mp-2133) | <1 0 1> | <0 0 1> | 259.2 |
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 |
|---|---|---|---|
| Ba5P9 (mp-567378) | 0.6110 | 0.000 | 2 |
| Cs2Se5 (mp-541055) | 0.1634 | 0.000 | 2 |
| Rb2S5 (mp-16911) | 0.4301 | 0.000 | 2 |
| K2S3 (mp-7667) | 0.5890 | 0.000 | 2 |
| Rb2S3 (mp-7446) | 0.5559 | 0.000 | 2 |
| TaNiTe2 (mp-19810) | 0.7238 | 0.000 | 3 |
| NbNiTe2 (mp-20506) | 0.7422 | 0.000 | 3 |
| CsSbS2 (mp-561639) | 0.7338 | 0.000 | 3 |
| K2NbS7 (mp-574909) | 0.6447 | 0.001 | 3 |
| KPO3 (mp-675976) | 0.6603 | 1.531 | 3 |
Calculation Summary
Structure Optimization
Run TypeGGA |
Energy Cutoff520 eV |
# of K-points6 |
U Values-- |
PseudopotentialsVASP PAW: Rb_sv Se |
Final Energy/Atom-3.3551 eV |
Corrected Energy-93.9441 eV
-93.9441 eV = -93.9441 eV (uncorrected energy)
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Detailed input parameters and outputs for all calculations
ICSD IDs
- 100322
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)