Tags: Ditellurium tetraselenium 14-fluorotriantimonate(V) hexafluoroantimonate(III) Ditelluriumtetraselenium 14-fluorotriantimonate hexafluoroantimonate

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
-2.200 eV

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

Energy Above Hull / Atom
0.074 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.

3.93 g/cm3

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

Decomposes To
SbF3 + TeF4 + Se
Band Gap
1.729 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
Pbca [61]
-P 2ac 2ab
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


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

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0 eV
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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.


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
Ba2Mn2AlF11 (mvc-9693) 4 0.3800
HgSb3XeF17 (mp-559509) 4 0.3418
As2Se3(NF6)2 (mp-541401) 4 0.3663
Na3Sr4Al5F26 (mp-667386) 4 0.3494
Rb2Sb2OF10 (mp-560504) 4 0.2909
VF5 (mvc-14312) 2 0.4994
Zr5I18 (mp-684985) 2 0.4922
Sb11F43 (mp-28294) 2 0.3333
Sb4F15 (mp-28180) 2 0.4508
Sb7F29 (mp-29369) 2 0.4149
Fe2Pb3F12 (mp-557298) 3 0.4003
Ba5Y3F19 (mp-778377) 3 0.3783
BaIrO3 (mp-542897) 3 0.3978
Sb9Se4F39 (mp-15380) 3 0.3614
Sb7Se8F35 (mp-28684) 3 0.2903
Ba2CaTi2CuF14 (mvc-3436) 5 0.4547
Ba4CaV4Cu2F28 (mvc-13172) 5 0.4191
Ba2CaCuSn2F14 (mvc-2039) 5 0.3794
As2Se2S(NF6)2 (mp-541335) 5 0.3387
Sb3As2S14(IF8)3 (mp-554195) 5 0.4298
B (mp-161) 1 0.9981
Ta (mp-569794) 1 1.0611
Ta (mp-42) 1 1.0617
Ga (mp-567540) 1 0.7479
Co (mp-669382) 1 1.0327
AgSbTe6S16(OF5)6 (mp-555028) 6 0.4434
CdAs2S18N12(OF2)6 (mp-557010) 6 0.6768
Bi6As9Se4S10(O4F13)5 (mp-556278) 6 0.6748
AsSeS2N2ClF6 (mp-561321) 6 0.5500
Te2As2Se8S(OF6)2 (mp-557236) 6 0.6099
SbTe7SXeCl(OF4)9 (mp-560359) 7 0.6279
SbTe7SXeCl(OF4)9 (mp-581488) 7 0.6008
CdAs2C4SN4(OF6)2 (mp-651073) 7 0.7638
ReAsC5SNO5F7 (mp-565400) 7 0.8463
FeSb2WC8Se2(O2F3)4 (mp-651106) 7 0.8313
NaCa3UH16C3SO25F (mp-707264) 8 1.4701
NaAl6Fe3Si6B3H3O30F (mp-863289) 8 1.3499
FeP2H24C8S4NClO4 (mp-744839) 8 1.3818
CoP2H24C8S4NClO4 (mp-746679) 8 1.2994
GaCoPH18C9NCl2O3 (mp-605176) 8 1.3121
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
-4.3714 eV
Corrected Energy
-1049.1363 eV
-1049.1363 eV = -1049.1363 eV (uncorrected energy)

Detailed input parameters and outputs for all calculations

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  • 68035
  • 63277

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)