Tags: Decaselenium bis(hexafluoroantimonate)

Material Details

Final Magnetic Moment
0.078 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
-1.454 eV

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

Energy Above Hull / Atom
0.123 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.

3.73 g/cm3

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

Decomposes To
Se + Sb7Se8F35 + SeF4
Band Gap
0.016 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
P21/c [14]
-P 2ybc
Point Group
Crystal System
We have not yet calculated a detailed bandstructure for this material
  • 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

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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
TeAs(SeF3)2 (mp-667447) 4 0.6713
AsSe3(ClF2)3 (mp-23575) 4 0.7040
AsS7IF6 (mp-637112) 4 0.7074
BaNaAlF6 (mp-15515) 4 0.7231
Sb2Te(SeF5)2 (mp-6407) 4 0.7090
V2F7 (mp-765242) 2 0.9091
Mn3F10 (mp-765801) 2 0.9062
Sb11F43 (mp-28294) 2 0.9180
Sb4F15 (mp-28180) 2 0.7668
Sb7F29 (mp-29369) 2 0.9593
Sr5Fe3F19 (mp-705614) 3 0.7126
Ru2S4Cl13 (mp-653758) 3 0.6444
Ti14O7F60 (mp-685511) 3 0.6624
As(S2F3)2 (mp-27578) 3 0.7216
Pt4(O3F8)3 (mp-675449) 3 0.6648
Ba2ZnCuSn2F14 (mvc-2068) 5 0.8602
Cs2CrH2Cl5O (mp-633688) 5 0.8701
Sb3As2S14(IF8)3 (mp-554195) 5 0.8101
Te4As2S(OF6)2 (mp-561487) 5 0.8811
AsCS3N2F11 (mp-555986) 5 0.8600
B (mp-161) 1 1.7486
B (mp-632401) 1 1.6197
B (mp-541848) 1 1.6207
S (mp-655141) 1 1.7546
Ga (mp-567540) 1 1.5700
Bi6As9Se4S10(O4F13)5 (mp-556278) 6 0.9178
NaCrH22N6(Cl2O)2 (mp-850503) 6 0.9171
AsSeS2N2ClF6 (mp-561321) 6 0.9202
Te2As2Se8S(OF6)2 (mp-557236) 6 0.6663
AgAsS6N4(OF3)2 (mp-649756) 6 0.8960
SbTe7SXeCl(OF4)9 (mp-560359) 7 1.0165
SbTe7SXeCl(OF4)9 (mp-581488) 7 0.9571
RuH24C7S3NCl3O4 (mp-738597) 7 1.1515
ReAsC5SNO5F7 (mp-565400) 7 1.0460
FeSb2WC8Se2(O2F3)4 (mp-651106) 7 0.9925
NaCa3UH16C3SO25F (mp-707264) 8 2.0414
NaAl6Fe3Si6B3H3O30F (mp-863289) 8 1.7310
FeP2H24C8S4NClO4 (mp-744839) 8 1.8607
CoP2H24C8S4NClO4 (mp-746679) 8 1.8271
GaCoPH18C9NCl2O3 (mp-605176) 8 1.7885
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
-3.9619 eV
Corrected Energy
-760.6849 eV
-760.6849 eV = -760.6849 eV (uncorrected energy)

Detailed input parameters and outputs for all calculations

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  • 14228

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)