Tags: mue-Carbido-16-carbonylhexaosmium -tetrakis(tricarbony l- osmium)

Material Details

Final Magnetic Moment
0.000 μB

Calculated total magnetic moment for the unit cell within the magnetic ordering provided (see below). Typically accurate to the second digit.

Magnetic Ordering
Formation Energy / Atom
-0.902 eV

Calculated formation energy from the elements normalized to per atom in the unit cell.

Energy Above Hull / Atom
0.228 eV

The 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.

3.56 g/cm3

The calculated bulk crystalline density, typically underestimated due calculated cell volumes overestimated on average by 3% (+/- 6%)

Decomposes To
CO2 + Os + C
Band Gap
2.017 eV

In 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.

Space Group

Hermann Mauguin
P1 [2]
-P 1
Point Group
Crystal System

Band Structure

Density of States
Warning! Semi-local DFT tends to severely underestimate bandgaps. Please see the wiki for more info.

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


Select an element to display a spectrum averaged over all sites of that element in the structure.

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0 eV
3 eV
FWHM: 0 eV

Download spectra for every symmetrically equivalent absorption site in the structure.

Download FEFF Input parameters.

Warning: These results are intended to be semi-quantitative in that corrections, such as edge shifts and Debye-Waller damping, have not been included.


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 similarity distance measure: Documentation.
material # of elements distance
HOs7C20O19 (mp-720532) 4 0.6253
H2Os3(CO)10 (mp-600347) 4 0.7091
Fe6Sn2(CO)23 (mp-653267) 4 0.6967
Ru3C10(NO6)2 (mp-680280) 4 0.7303
H2Ru4(CO)13 (mp-721193) 4 0.7238
Ta22O21 (mp-684943) 2 1.1941
U11O5 (mp-673671) 2 1.2305
Ho4C7 (mp-1154) 2 1.2381
Mo9O26 (mp-640818) 2 1.2638
W5O14 (mp-705284) 2 1.1996
Os(CO)4 (mp-640748) 3 0.9655
Rh8C20O19 (mp-683938) 3 0.9500
Os(CO)4 (mp-679947) 3 0.8635
Ru4C14O13 (mp-653243) 3 0.7486
Fe4C14O13 (mp-706459) 3 0.7904
H2Ru3C8SO8 (mp-707792) 5 0.7187
Mn2SnC9ClO9 (mp-699647) 5 0.7111
POs6C18ClO18 (mp-652744) 5 0.7185
MnInFe(CO)9 (mp-651406) 5 0.6213
HRu6C16NO16 (mp-707833) 5 0.6596
B (mp-632401) 1 1.8160
B (mp-541848) 1 1.8933
S (mp-655141) 1 1.7274
Si (mp-676011) 1 1.8355
S (mp-608100) 1 1.6222
Fe2P3C8N3(ClO2)4 (mp-705041) 6 0.9820
K7H12Pt4C16(N8O3)2 (mp-720215) 6 0.9868
Mn2P2C12S(O2F3)4 (mp-581203) 6 1.0146
Fe3PWC15BrO15 (mp-704755) 6 0.8792
Fe4Te2MoC14(SO7)2 (mp-683793) 6 1.0359
KNaH6PtC4N4O3 (mp-696179) 7 1.0754
Na2H4PtC4Br2(N2O)2 (mp-706285) 7 1.0528
RuH18C6S3N3ClO3 (mp-706304) 7 1.1756
Na5P3H48C4N(O9F)3 (mp-738718) 7 1.1064
FeSb2WC8Se2(O2F3)4 (mp-651106) 7 1.1223
NaCa3UH16C3SO25F (mp-707264) 8 1.7973
NaAl6Fe3Si6B3H3O30F (mp-863289) 8 1.7581
FeP2H24C8S4NClO4 (mp-744839) 8 1.4028
CoP2H24C8S4NClO4 (mp-746679) 8 1.4061
GaCoPH18C9NCl2O3 (mp-605176) 8 1.1741
Scroll to show top 5 similar elemental, binary, ternary, quaternary, etc. structures.

Calculation Summary

Structure Optimization

Run Type
Energy Cutoff
520 eV
# of K-points
U Values
Final Energy/Atom
-8.2872 eV
Corrected Energy
-1304.5939 eV
-1304.5939 eV = -1259.6473 eV (uncorrected energy) - 44.9466 eV (MP Anion Correction)

Detailed input parameters and outputs for all calculations

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  • 30750

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)