Warnings: [?]
  1. Structure is highly unstable (calculated energy above hull > 100 meV).

Tags: 13-Carbonyl-mue-thiotetrahedro-tetraosmium

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
-0.965 eV

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

Energy Above Hull / Atom
0.199 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.

3.59 g/cm3

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

Decomposes To
OsS2 + Os + CO2 + C
Band Gap
1.960 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.

Apply Gaussian smoothing:

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.


Reference for minimal coincident interface area (MCIA) and elastic energy:
substrate orientation:
No elastic tensor calculated for this material, so elastic energies not avaialable. Sorting by MCIA instead.
substrate material substrate orientation film orientation MCIA [Å2]
WSe2 (mp-1821) <1 0 1> <0 0 1> 150.5
Up to 50 entries displayed.
minimal coincident interface area.


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.

Once you have registered you can also "vote" for full calculation of this material's elastic properties.

Similar Structures

Explanation of similarity distance measure: Documentation.
material # of elements distance
Os4C13S2O13 (mp-648263) 4 0.5251
Os6C19SO19 (mp-662802) 4 0.6111
Fe4Pb(CO)16 (mp-652092) 4 0.5882
Ru5C14(SO7)2 (mp-650978) 4 0.6284
Os2Pt(CO)9 (mp-650695) 4 0.5473
Ta22O21 (mp-684943) 2 1.1594
V2O5 (mp-25646) 2 1.2294
H2O (mp-557082) 2 1.2391
H2O (mp-684678) 2 1.0311
HN (mp-720515) 2 1.2334
Os2(CO)7 (mp-28636) 3 0.6139
Os6C19O20 (mp-648157) 3 0.5965
Os5(CO)16 (mp-680248) 3 0.5392
Os5(CO)19 (mp-680286) 3 0.5957
Os(CO)4 (mp-679947) 3 0.6773
H2Ru6C18SO20 (mp-720807) 5 0.6042
HOs6C18S2O19 (mp-707923) 5 0.6202
Si2Os3C12(ClO2)6 (mp-648117) 5 0.6765
PRu4C15O14F3 (mp-667397) 5 0.7293
CoHRu3(CO)13 (mp-735485) 5 0.6186
S (mp-655141) 1 1.6338
Si (mp-644693) 1 1.8561
O2 (mp-560602) 1 1.8158
Si (mp-676011) 1 1.8191
S (mp-608100) 1 1.3858
K7H12Pt4C16(N8O3)2 (mp-720215) 6 0.8883
CdH20C2S2(NO2)6 (mp-690848) 6 0.9603
KGaCoC4Cl3O4 (mp-627383) 6 0.9623
Fe3PWC15BrO15 (mp-704755) 6 0.9009
BaH8PtC4(NO)4 (mp-720904) 6 0.9313
K4H4PtC6S2(NO6)2 (mp-698312) 7 1.0204
KNaH6PtC4N4O3 (mp-696179) 7 0.9931
Cu3As4H18C8I3(NO2)2 (mp-542554) 7 1.0927
Cu3As4H18C8Br3(NO2)2 (mp-542553) 7 1.0939
CsCu3As8H24C8(IO2)4 (mp-605196) 7 1.2244
NaCa3UH16C3SO25F (mp-707264) 8 1.6137
NaAl6Fe3Si6B3H3O30F (mp-863289) 8 1.8857
FeP2H24C8S4NClO4 (mp-744839) 8 1.4245
CoP2H24C8S4NClO4 (mp-746679) 8 1.4032
GaCoPH18C9NCl2O3 (mp-605176) 8 1.1710
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
-8.1685 eV
Corrected Energy
-1052.0674 eV
-1052.0674 eV = -1012.8945 eV (uncorrected energy) - 39.1729 eV (MP Anion Correction)

Detailed input parameters and outputs for all calculations

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  • 38248

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)