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

Tags: Copper tetrafluorothiazyne bis(arsenic(V) hexafluoride)

Material Details

Final Magnetic Moment
-1.999 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
-1.589 eV

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

Energy Above Hull / Atom
0.215 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.

2.58 g/cm3

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

Decomposes To
SOF2 + CuF2 + AsF3 + As(S2F3)2 + SF6 + N2
Band Gap
2.541 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
I41/a [88]
I 4bw 1bw
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%)


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]
GaAs (mp-2534) <1 0 0> <0 0 1> 165.3
KCl (mp-23193) <1 0 0> <0 0 1> 165.3
ZnSe (mp-1190) <1 0 0> <0 0 1> 165.3
LiF (mp-1138) <1 0 0> <0 0 1> 165.3
C (mp-66) <1 0 0> <0 0 1> 165.3
Y3Fe5O12 (mp-19648) <1 0 0> <0 0 1> 165.3
Ge (mp-32) <1 0 0> <0 0 1> 165.3
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.

Calculation Summary

Structure Optimization

Run Type
Energy Cutoff
520 eV
# of K-points
U Values
VASP PAW: Cu_pv As S N O F
Final Energy/Atom
-4.7545 eV
Corrected Energy
-501.1941 eV
-501.1941 eV = -484.9605 eV (uncorrected energy) - 16.2337 eV (MP Anion Correction)

Detailed input parameters and outputs for all calculations

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  • 414491

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)