material
H2Os4Pt(CO)15
ID:
mp-740758
DOI:
10.17188/1287947
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-0.901 eVCalculated formation energy from the elements normalized to per atom in the unit cell. |
Energy Above Hull / Atom0.224 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. |
Density3.69 g/cm3The calculated bulk crystalline density, typically underestimated due calculated cell volumes overestimated on average by 3% (+/- 6%) |
Decomposes ToH2O + Pt + CO2 + Os + C |
Band Gap1.892 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 MauguinP21/c [14] |
Hall-P 2ybc |
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%)
Substrates
Reference for minimal coincident interface area (MCIA) and elastic energy:substrate orientation:
| substrate material | substrate orientation | film orientation | MCIA† [Å2] |
|---|---|---|---|
| KTaO3 (mp-3614) | <1 0 0> | <0 0 1> | 241.7 |
| BaTiO3 (mp-5986) | <0 0 1> | <0 0 1> | 241.7 |
| YAlO3 (mp-3792) | <0 1 1> | <0 0 1> | 241.7 |
| YAlO3 (mp-3792) | <1 0 1> | <0 0 1> | 241.7 |
| YAlO3 (mp-3792) | <1 1 1> | <1 0 0> | 184.1 |
| MgF2 (mp-1249) | <1 1 1> | <0 0 1> | 120.9 |
| Fe2O3 (mp-24972) | <0 0 1> | <1 0 0> | 184.1 |
| Fe2O3 (mp-24972) | <1 1 0> | <0 0 1> | 120.9 |
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 |
|---|---|---|---|
| Ru6C17S2O17 (mp-650984) | 0.6754 | 0.641 | 4 |
| H2Os5(CO)16 (mp-707849) | 0.4639 | 0.221 | 4 |
| H2Ru4(CO)13 (mp-721193) | 0.4978 | 0.224 | 4 |
| H3Os4C12ClO12 (mp-707931) | 0.7228 | 0.198 | 5 |
| HRu6C16NO16 (mp-707833) | 0.6402 | 0.244 | 5 |
| HOs3C10ClO10 (mp-706652) | 0.7402 | 0.177 | 5 |
| CoHRu3(CO)13 (mp-735485) | 0.6641 | 0.265 | 5 |
| K3Mn3H2C12O13 (mp-744691) | 0.5848 | 0.605 | 5 |
| KNaH6PtC4N4O3 (mp-696179) | 0.6752 | 0.106 | 7 |
Calculation Summary
Structure Optimization
Run TypeGGA |
Energy Cutoff520 eV |
# of K-pointsNone |
U Values-- |
PseudopotentialsVASP PAW: H Os_pv Pt C O |
Final Energy/Atom-7.9084 eV |
Corrected Energy-1212.5870 eV
-1212.5870 eV = -1170.4496 eV (uncorrected energy) - 42.1374 eV (MP Anion Correction)
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Detailed input parameters and outputs for all calculations
ICSD IDs
- 73343
Submitted by
User remarks:
- High pressure experimental phase
- Di-mue-hydrido-15-carbonyl-platinumtetraosmium
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)