Tags: Osmium dodecachlorodiselenate(IV)

Material Details

Final Magnetic Moment
4.000 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
-0.830 eV

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

Energy Above Hull / Atom
0.003 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.

2.92 g/cm3

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

Decomposes To
OsCl4 + SeCl4
Band Gap
0.074 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
Fdd2 [43]
F 2 2d
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


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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]
Ni (mp-23) <1 0 0> <0 0 1> 160.0
BaTiO3 (mp-5986) <0 0 1> <0 0 1> 160.0
ZnO (mp-2133) <1 0 1> <0 0 1> 160.0
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
BaMgSbF7 (mvc-10357) 4 0.5829
Ba2Ti2AlF11 (mvc-9380) 4 0.5523
KAsOF4 (mp-17539) 4 0.5966
RbAsOF4 (mp-17337) 4 0.5667
TeAs(Se2F3)2 (mp-650674) 4 0.6039
OsBr4 (mp-28301) 2 0.6063
VF4 (mp-764923) 2 0.5874
MnF4 (mp-765253) 2 0.6244
MoCl4 (mp-684560) 2 0.5958
TeI4 (mp-570884) 2 0.6297
Re(SeCl6)2 (mp-652695) 3 0.3101
Zr(TeCl6)2 (mp-569684) 3 0.2287
Mo(SeCl6)2 (mp-568726) 3 0.1716
Zr(SeCl6)2 (mp-570544) 3 0.3064
Hf(SeCl6)2 (mp-571313) 3 0.2887
La3MnW(SO2)3 (mp-866746) 5 0.8065
La3CrW(SO2)3 (mp-866745) 5 0.7751
CoSb2S2(OF3)4 (mp-629319) 5 0.8741
ZrMo2Se8(Cl7O)2 (mp-565934) 5 0.7991
HfMo2Se8(Cl7O)2 (mp-629742) 5 0.7888
B (mp-161) 1 1.5068
Mn (mp-35) 1 1.5284
B (mp-541848) 1 1.5446
S (mp-655141) 1 1.4714
Ga (mp-567540) 1 1.4030
AgSbTe6S16(OF5)6 (mp-555028) 6 0.9687
AsSeS2N2ClF6 (mp-561321) 6 1.0204
Te2As2Se8S(OF6)2 (mp-557236) 6 1.0326
AgAsS6N4(OF3)2 (mp-649756) 6 1.0495
AsCS2N2OF5 (mp-554876) 6 1.1228
SbTe7SXeCl(OF4)9 (mp-581488) 7 1.3185
K2H4PtC6S6(N3O)2 (mp-696056) 7 1.4262
ReAsC5SNO5F7 (mp-565400) 7 1.3000
ZnAs2C6S12N12(OF2)6 (mp-556173) 7 1.1294
FeSb2WC8Se2(O2F3)4 (mp-651106) 7 1.4053
NaCa3UH16C3SO25F (mp-707264) 8 2.4003
NaAl6Fe3Si6B3H3O30F (mp-863289) 8 2.1014
FeP2H24C8S4NClO4 (mp-744839) 8 2.2654
CoP2H24C8S4NClO4 (mp-746679) 8 2.2119
GaCoPH18C9NCl2O3 (mp-605176) 8 2.1207
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
VASP PAW: Os_pv Se Cl
Final Energy/Atom
-3.0459 eV
Corrected Energy
-91.3781 eV
-91.3781 eV = -91.3781 eV (uncorrected energy)

Detailed input parameters and outputs for all calculations

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  • 74681

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)