material

CuAuF5
ID:

mp-28376
DOI:

10.17188/1202492

Tags: High pressure experimental phase Copper monofluoride tetrafluoroaurate(III)

Material Details

Final Magnetic Moment
0.229 μB

Calculated total magnetic moment for the unit cell within the magnetic ordering provided (see below). Typically accurate to the second digit.
Magnetic Ordering
Non-magnetic
Formation Energy / Atom
-1.560 eV

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

Energy Above Hull / Atom
0.000 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.

Density
5.80 g/cm3

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

Decomposes To
Stable
Band Gap
0.000 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]
Hall
-P 1
Point Group
1
Crystal System
triclinic
We have not yet calculated a detailed bandstructure for this material

X-Ray Diffraction

    Select radiation source:
  • 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

FEFF XANES

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.

Substrates

Reference for minimal coincident interface area (MCIA) and elastic energy:
substrate orientation:
substrate material substrate orientation film orientation elastic energy [meV] MCIA† [Å2]
DyScO3 (mp-31120) <1 0 1> <1 1 -1> 0.001 166.8
KTaO3 (mp-3614) <1 0 0> <1 -1 0> 0.002 178.4
SiC (mp-11714) <1 0 1> <0 1 -1> 0.004 162.4
Al (mp-134) <1 0 0> <1 -1 0> 0.004 178.4
TbScO3 (mp-31119) <1 0 1> <1 1 -1> 0.005 166.8
PbS (mp-21276) <1 1 0> <0 0 1> 0.006 204.5
MgO (mp-1265) <1 1 0> <0 0 1> 0.006 204.5
ZrO2 (mp-2858) <1 1 0> <1 -1 0> 0.009 119.0
Fe2O3 (mp-24972) <1 0 0> <1 0 0> 0.009 142.6
PbSe (mp-2201) <1 1 1> <0 1 0> 0.012 270.1
LaF3 (mp-905) <1 1 1> <0 0 1> 0.012 204.5
WSe2 (mp-1821) <1 0 0> <0 1 0> 0.012 249.4
SiC (mp-7631) <1 0 0> <1 0 -1> 0.013 94.5
GaTe (mp-542812) <0 0 1> <1 -1 -1> 0.014 299.5
Ga2O3 (mp-886) <1 0 0> <0 1 0> 0.016 145.5
YAlO3 (mp-3792) <1 0 0> <1 -1 -1> 0.019 199.6
KCl (mp-23193) <1 1 0> <0 1 0> 0.020 290.9
GaSb (mp-1156) <1 1 1> <0 1 0> 0.020 270.1
GaN (mp-804) <0 0 1> <1 0 0> 0.020 142.6
WS2 (mp-224) <0 0 1> <1 0 0> 0.022 142.6
MoS2 (mp-1434) <0 0 1> <1 0 0> 0.022 142.6
YVO4 (mp-19133) <1 1 1> <1 0 -1> 0.023 251.9
WS2 (mp-224) <1 1 0> <1 -1 0> 0.023 237.9
TbScO3 (mp-31119) <0 1 0> <0 0 1> 0.024 130.2
C (mp-48) <1 1 1> <0 1 1> 0.024 200.7
DyScO3 (mp-31120) <0 1 0> <0 0 1> 0.025 130.2
GaP (mp-2490) <1 1 0> <1 0 0> 0.027 85.6
NdGaO3 (mp-3196) <1 1 0> <0 0 1> 0.028 241.7
CdSe (mp-2691) <1 1 1> <0 1 0> 0.028 270.1
LiAlO2 (mp-3427) <1 1 0> <1 -1 -1> 0.029 232.9
CaF2 (mp-2741) <1 1 0> <1 0 0> 0.032 85.6
BaTiO3 (mp-5986) <0 0 1> <1 -1 0> 0.033 178.4
NdGaO3 (mp-3196) <0 0 1> <1 -1 1> 0.034 183.9
LiGaO2 (mp-5854) <1 1 1> <1 -1 1> 0.036 110.4
GdScO3 (mp-5690) <1 1 0> <0 1 -1> 0.038 324.8
GdScO3 (mp-5690) <1 0 1> <1 1 -1> 0.039 166.8
GaSe (mp-1943) <1 1 0> <1 -1 -1> 0.040 232.9
GaTe (mp-542812) <1 0 -1> <1 -1 -1> 0.042 299.5
Cu (mp-30) <1 0 0> <0 0 1> 0.044 130.2
BaF2 (mp-1029) <1 1 1> <0 1 0> 0.044 270.1
BaF2 (mp-1029) <1 0 0> <1 -1 -1> 0.044 232.9
SiO2 (mp-6930) <1 1 0> <1 0 0> 0.044 142.6
Ag (mp-124) <1 0 0> <1 -1 0> 0.045 208.2
Ge (mp-32) <1 1 1> <1 0 1> 0.046 291.4
GaTe (mp-542812) <1 0 0> <1 -1 1> 0.047 220.7
YVO4 (mp-19133) <0 0 1> <0 0 1> 0.047 260.3
GdScO3 (mp-5690) <0 1 0> <0 0 1> 0.047 130.2
ZnO (mp-2133) <1 1 1> <1 1 -1> 0.047 125.1
LiGaO2 (mp-5854) <0 1 0> <0 0 1> 0.048 167.4
GaSe (mp-1943) <1 0 0> <0 1 -1> 0.048 135.4
Up to 50 entries displayed.
†minimal coincident interface area.

Elasticity

Reference for tensor and properties:
Visualize with ELATE
Stiffness Tensor Cij (GPa)
64 24 23 9 -11 -1
24 29 18 11 -6 -5
23 18 104 2 -3 -8
9 11 2 17 -5 -1
-11 -6 -3 -5 11 7
-1 -5 -8 -1 7 14
Compliance Tensor Sij (10-12Pa-1)
30.7 -22.9 -4.1 7.3 38.3 -28.6
-22.9 70.3 -4.9 -34.8 -18.7 28.3
-4.1 -4.9 11.9 2.4 -9 10.1
7.3 -34.8 2.4 88.2 45 -26.4
38.3 -18.7 -9 45 217.7 -121.8
-28.6 28.3 10.1 -26.4 -121.8 150.3
Shear Modulus GV
17 GPa
Bulk Modulus KV
37 GPa
Shear Modulus GR
8 GPa
Bulk Modulus KR
20 GPa
Shear Modulus GVRH
12 GPa
Bulk Modulus KVRH
28 GPa
Elastic Anisotropy
6.83
Poisson's Ratio
0.31

Similar Structures beta feature

Explanation of dissimilarity measure: Documentation.
material dissimilarity Ehull # of elements
ZnSnF5 (mvc-3413) 0.7069 0.146 3
CuWO3F2 (mp-565766) 0.5342 0.015 4
Cr2F5 (mp-558380) 0.6715 0.002 2
Up to 5 similar elemental, binary, ternary, quaternary, etc. structures displayed (dissimilarity threshold 0.75). Ehull: energy above hull per atom [eV].

Calculation Summary

Elasticity

Methodology

Structure Optimization

Run Type
GGA
Energy Cutoff
520 eV
# of K-points
None
U Values
--
Pseudopotentials
VASP PAW: F Cu_pv Au
Final Energy/Atom
-3.6281 eV
Corrected Energy
-25.3969 eV
-25.3969 eV = -25.3969 eV (uncorrected energy)

Detailed input parameters and outputs for all calculations

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ICSD IDs
  • 62544
Submitted by
User remarks:
  • High pressure experimental phase
  • Copper monofluoride tetrafluoroaurate(III)

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)