material
Rb5Si2NiO8
ID:
mp-633655
DOI:
10.17188/1279375
Final Magnetic Moment1.839 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-2.243 eVCalculated formation energy from the elements normalized to per atom in the unit cell. |
Energy Above Hull / Atom0.045 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. |
Density3.54 g/cm3The calculated bulk crystalline density, typically underestimated due calculated cell volumes overestimated on average by 3% (+/- 6%) |
Decomposes ToNiO + Rb2O3 + Rb6Si2O7 + Rb2SiO3 |
Band Gap0.973 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 ↑ ↓
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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Substrates
Reference for minimal coincident interface area (MCIA) and elastic energy:substrate orientation:
| substrate material | substrate orientation | film orientation | MCIA† [Å2] |
|---|---|---|---|
| BaF2 (mp-1029) | <1 1 0> | <0 0 1> | 273.4 |
| BaF2 (mp-1029) | <1 1 1> | <0 0 1> | 273.4 |
| GaN (mp-804) | <1 0 0> | <0 0 1> | 273.4 |
| InAs (mp-20305) | <1 1 1> | <0 0 1> | 273.4 |
| Te2W (mp-22693) | <0 1 0> | <1 0 -1> | 159.3 |
| Te2Mo (mp-602) | <1 0 0> | <1 0 -1> | 159.3 |
| Ag (mp-124) | <1 1 1> | <1 0 1> | 181.8 |
| Bi2Te3 (mp-34202) | <0 0 1> | <0 0 1> | 273.4 |
| BN (mp-984) | <1 1 0> | <0 0 1> | 273.4 |
| BN (mp-984) | <1 1 1> | <0 0 1> | 273.4 |
| LiNbO3 (mp-3731) | <1 0 0> | <1 0 0> | 144.6 |
| MoS2 (mp-1434) | <0 0 1> | <0 0 1> | 273.4 |
| SiO2 (mp-6930) | <0 0 1> | <0 1 0> | 242.0 |
| InAs (mp-20305) | <1 1 0> | <0 0 1> | 273.4 |
| Mg (mp-153) | <0 0 1> | <0 0 1> | 273.4 |
| LiTaO3 (mp-3666) | <1 0 0> | <1 0 0> | 144.6 |
| PbSe (mp-2201) | <1 1 0> | <0 0 1> | 273.4 |
| SiC (mp-11714) | <1 0 0> | <1 0 -1> | 159.3 |
| Ge3(BiO3)4 (mp-23560) | <1 1 0> | <1 0 -1> | 159.3 |
| Au (mp-81) | <1 1 1> | <1 0 1> | 181.8 |
| CdSe (mp-2691) | <1 1 1> | <0 0 1> | 273.4 |
| C (mp-66) | <1 1 0> | <1 0 0> | 144.6 |
| C (mp-66) | <1 1 1> | <0 1 0> | 242.0 |
| WS2 (mp-224) | <0 0 1> | <0 0 1> | 273.4 |
| C (mp-48) | <1 1 0> | <0 0 1> | 273.4 |
| ZrO2 (mp-2858) | <0 0 1> | <0 0 1> | 273.4 |
| ZrO2 (mp-2858) | <0 1 1> | <0 0 1> | 273.4 |
| ZrO2 (mp-2858) | <1 0 -1> | <1 0 0> | 144.6 |
| CaCO3 (mp-3953) | <0 0 1> | <0 1 0> | 242.0 |
| PbSe (mp-2201) | <1 1 1> | <0 0 1> | 273.4 |
| YAlO3 (mp-3792) | <0 1 0> | <1 0 -1> | 159.3 |
| SiC (mp-8062) | <1 0 0> | <0 0 1> | 273.4 |
| SiC (mp-8062) | <1 1 0> | <0 0 1> | 273.4 |
| SiC (mp-11714) | <1 1 0> | <0 0 1> | 273.4 |
| CdWO4 (mp-19387) | <0 0 1> | <1 0 1> | 181.8 |
| CdSe (mp-2691) | <1 1 0> | <0 0 1> | 273.4 |
| C (mp-48) | <0 0 1> | <0 0 1> | 273.4 |
| C (mp-48) | <1 1 1> | <0 0 1> | 273.4 |
| TiO2 (mp-390) | <1 0 1> | <1 0 -1> | 159.3 |
| ZnO (mp-2133) | <1 1 0> | <1 0 1> | 181.8 |
| CaCO3 (mp-3953) | <1 0 0> | <1 0 1> | 181.8 |
| GaSb (mp-1156) | <1 1 0> | <0 0 1> | 273.4 |
| GaSb (mp-1156) | <1 1 1> | <0 0 1> | 273.4 |
| Cu (mp-30) | <1 1 1> | <0 0 1> | 91.1 |
| LiAlO2 (mp-3427) | <0 0 1> | <0 0 1> | 273.4 |
| Fe2O3 (mp-24972) | <0 0 1> | <0 0 1> | 91.1 |
| Fe2O3 (mp-24972) | <1 0 0> | <1 0 0> | 144.6 |
| ZnTe (mp-2176) | <1 1 0> | <0 0 1> | 273.4 |
| ZnTe (mp-2176) | <1 1 1> | <0 0 1> | 273.4 |
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 |
|---|---|---|---|
| Na4Cu(AsO4)2 (mp-555821) | 0.6941 | 0.020 | 4 |
| Cs6Si2NiO8 (mp-628279) | 0.7225 | 0.010 | 4 |
| Ba3NaBiO6 (mp-643105) | 0.7015 | 0.589 | 4 |
| Ca3Sn2S7 (mp-866869) | 0.7438 | 0.100 | 3 |
| Ga2PdBr8 (mp-30945) | 0.7000 | 0.000 | 3 |
| Be2Te7Cl6 (mp-30096) | 0.6744 | 0.000 | 3 |
| Rb5LiSi2NiO8 (mp-652260) | 0.5738 | 0.010 | 5 |
Calculation Summary
Structure Optimization
Run TypeGGA+U |
Energy Cutoff520 eV |
# of K-points10 |
U ValuesNi: 6.2 eV |
PseudopotentialsVASP PAW: Ni_pv O Rb_sv Si |
Final Energy/Atom-5.5651 eV |
Corrected Energy-193.6469 eV
-193.6469 eV = -178.0823 eV (uncorrected energy) - 11.2366 eV (MP Anion Correction) - 4.3280 eV (MP Advanced Correction)
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Detailed input parameters and outputs for all calculations
Submitted by
User remarks:
- origin unknown
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)