material
Rb5HfFe(MoO4)6
ID:
mp-647350
DOI:
10.17188/1280704
Final Magnetic Moment2.000 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-2.264 eVCalculated formation energy from the elements normalized to per atom in the unit cell. |
Energy Above Hull / Atom0.071 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. |
Density3.88 g/cm3The calculated bulk crystalline density, typically underestimated due calculated cell volumes overestimated on average by 3% (+/- 6%) |
Decomposes ToRbFe(MoO4)2 + HfO2 + Rb2Mo3O10 + Rb2MoO4 |
Band Gap3.228 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 MauguinP63 [173] |
HallP 6c |
Point Group6 |
Crystal Systemhexagonal |
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] |
|---|---|---|---|
| AlN (mp-661) | <1 0 0> | <1 0 0> | 156.5 |
| AlN (mp-661) | <1 1 0> | <0 0 1> | 272.1 |
| BaF2 (mp-1029) | <1 1 1> | <0 0 1> | 272.1 |
| KCl (mp-23193) | <1 1 1> | <0 0 1> | 272.1 |
| InAs (mp-20305) | <1 1 1> | <0 0 1> | 272.1 |
| Te2Mo (mp-602) | <0 0 1> | <0 0 1> | 272.1 |
| Te2Mo (mp-602) | <1 0 1> | <0 0 1> | 272.1 |
| Ag (mp-124) | <1 1 1> | <0 0 1> | 90.7 |
| Bi2Te3 (mp-34202) | <0 0 1> | <0 0 1> | 272.1 |
| BN (mp-984) | <1 0 0> | <1 0 0> | 156.5 |
| BN (mp-984) | <1 1 0> | <0 0 1> | 272.1 |
| MoS2 (mp-1434) | <0 0 1> | <0 0 1> | 272.1 |
| LiGaO2 (mp-5854) | <0 0 1> | <0 0 1> | 272.1 |
| C (mp-66) | <1 1 0> | <1 0 1> | 180.9 |
| Ni (mp-23) | <1 1 0> | <1 0 0> | 156.5 |
| Ni (mp-23) | <1 1 1> | <0 0 1> | 272.1 |
| PbSe (mp-2201) | <1 1 1> | <0 0 1> | 272.1 |
| Mg (mp-153) | <0 0 1> | <0 0 1> | 272.1 |
| SiC (mp-11714) | <1 0 0> | <1 0 0> | 156.5 |
| MoSe2 (mp-1634) | <1 0 0> | <1 0 0> | 156.5 |
| LaF3 (mp-905) | <1 0 0> | <0 0 1> | 272.1 |
| Au (mp-81) | <1 1 1> | <0 0 1> | 90.7 |
| CdSe (mp-2691) | <1 1 1> | <0 0 1> | 272.1 |
| WS2 (mp-224) | <0 0 1> | <0 0 1> | 272.1 |
| ZrO2 (mp-2858) | <0 0 1> | <0 0 1> | 272.1 |
| CaCO3 (mp-3953) | <1 0 0> | <1 0 1> | 180.9 |
| YAlO3 (mp-3792) | <0 1 0> | <1 0 0> | 156.5 |
| TiO2 (mp-390) | <1 0 1> | <1 0 0> | 156.5 |
| GaSb (mp-1156) | <1 1 1> | <0 0 1> | 272.1 |
| Cu (mp-30) | <1 0 0> | <1 0 0> | 156.5 |
| Cu (mp-30) | <1 1 1> | <0 0 1> | 90.7 |
| LiAlO2 (mp-3427) | <0 0 1> | <0 0 1> | 272.1 |
| Fe2O3 (mp-24972) | <0 0 1> | <0 0 1> | 90.7 |
| ZnTe (mp-2176) | <1 1 1> | <0 0 1> | 272.1 |
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 |
|---|---|---|---|
| TlIn(MoO4)2 (mp-605771) | 0.5886 | 0.000 | 4 |
| KIn(MoO4)2 (mp-650228) | 0.5049 | 0.000 | 4 |
| K3Na(MoO4)2 (mp-622501) | 0.5953 | 0.000 | 4 |
| YbCs3(SO4)3 (mp-558829) | 0.5410 | 0.000 | 4 |
| MoP2NCl12 (mp-582976) | 0.5917 | 0.000 | 4 |
| Cr3O8 (mp-782705) | 0.7220 | 0.048 | 2 |
| SnCl8O25 (mp-741677) | 0.6077 | 0.145 | 3 |
| Cr4P9O32 (mp-504406) | 0.6285 | 0.097 | 3 |
| TlCrO4 (mp-706518) | 0.5622 | 0.011 | 3 |
| LiVF6 (mp-766936) | 0.6614 | 0.027 | 3 |
| Mn(SO4)2 (mp-773972) | 0.6502 | 0.045 | 3 |
| K5HfIn(MoO4)6 (mp-743680) | 0.5643 | 0.000 | 5 |
| Hf3Tl10Mo12PbO48 (mp-705900) | 0.5448 | 0.000 | 5 |
| K3Al4P2O8F9 (mp-558240) | 0.5811 | 0.000 | 5 |
| MgZr3Tl10(MoO4)12 (mp-743697) | 0.5361 | 0.000 | 5 |
| Rb5ErHf(MoO4)6 (mp-566429) | 0.5096 | 0.000 | 5 |
| KFeBP2HO9 (mp-635134) | 0.6940 | 0.142 | 6 |
| AsC4S2Cl2O2F13 (mp-560424) | 0.6941 | 0.227 | 6 |
| RbScBP2HO9 (mp-23809) | 0.7448 | 0.000 | 6 |
| SbTe6H12C4N(OF5)6 (mp-709549) | 0.6624 | 0.281 | 7 |
Calculation Summary
Structure Optimization
Run TypeGGA+U |
Energy Cutoff520 eV |
# of K-points6 |
U ValuesMo: 4.38 eVFe: 5.3 eV |
PseudopotentialsVASP PAW: Rb_sv Hf_pv Fe_pv Mo_pv O |
Final Energy/Atom-6.7530 eV |
Corrected Energy-581.2673 eV
-581.2673 eV = -499.7194 eV (uncorrected energy) - 47.8380 eV (MP Advanced Correction) - 33.7099 eV (MP Anion Correction)
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Detailed input parameters and outputs for all calculations
ICSD IDs
- 250244
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)