material

CuMoF6

ID:

mp-556093

DOI:

10.17188/1269165


Material Details

Final Magnetic Moment
2.959 μB

Calculated total magnetic moment for the unit cell within the magnetic ordering provided (see below). Typically accurate to the second digit.

Magnetic Ordering
FM
Formation Energy / Atom
-2.414 eV

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

Energy Above Hull / Atom
0.006 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
4.09 g/cm3

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

Decomposes To
MoF6 + CuF2 + MoF3
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
R3 [148]
Hall
-R 3
Point Group
3
Crystal System
trigonal

Electronic Structure

Band Structure and Density of States

Warning! Semi-local DFT tends to severely underestimate bandgaps. Please see the wiki for more info.

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]
TiO2 (mp-2657) <1 0 0> <0 0 1> -1.525 165.5
TiO2 (mp-2657) <1 0 1> <0 0 1> -1.495 307.3
TePb (mp-19717) <1 0 0> <0 0 1> -0.847 212.7
YAlO3 (mp-3792) <1 1 1> <0 0 1> -0.825 189.1
MgF2 (mp-1249) <1 0 0> <0 0 1> -0.822 307.3
PbSe (mp-2201) <1 0 0> <0 0 1> -0.801 118.2
GaSb (mp-1156) <1 0 0> <0 0 1> -0.800 118.2
CdSe (mp-2691) <1 0 0> <0 0 1> -0.799 118.2
BaF2 (mp-1029) <1 0 0> <0 0 1> -0.755 118.2
MgF2 (mp-1249) <0 0 1> <0 0 1> -0.751 330.9
Ag (mp-124) <1 0 0> <1 1 1> -0.618 259.3
C (mp-48) <1 0 1> <0 0 1> -0.535 260.0
TbScO3 (mp-31119) <0 1 0> <0 0 1> -0.511 354.5
GdScO3 (mp-5690) <0 1 0> <0 0 1> -0.402 354.5
AlN (mp-661) <1 1 1> <1 1 1> -0.355 259.3
Mg (mp-153) <1 0 0> <0 0 1> -0.304 212.7
AlN (mp-661) <1 0 1> <1 0 1> -0.246 309.2
SiO2 (mp-6930) <1 0 0> <0 0 1> -0.243 354.5
BaF2 (mp-1029) <1 1 0> <0 0 1> -0.224 283.6
SiC (mp-11714) <1 1 1> <0 0 1> -0.201 165.5
NdGaO3 (mp-3196) <1 0 0> <0 0 1> -0.186 307.3
CaF2 (mp-2741) <1 1 0> <0 0 1> -0.175 354.5
TiO2 (mp-390) <1 0 1> <0 0 1> -0.166 283.6
GaP (mp-2490) <1 1 0> <0 0 1> -0.154 354.5
C (mp-66) <1 0 0> <0 0 1> -0.153 189.1
PbSe (mp-2201) <1 1 0> <0 0 1> -0.148 283.6
TiO2 (mp-390) <0 0 1> <0 0 1> -0.132 260.0
GaSb (mp-1156) <1 1 0> <0 0 1> -0.131 283.6
C (mp-66) <1 1 0> <1 0 1> -0.126 309.2
SrTiO3 (mp-4651) <1 0 0> <0 0 1> -0.123 354.5
Cu (mp-30) <1 0 0> <0 0 1> -0.122 118.2
Te2Mo (mp-602) <1 0 1> <0 0 1> -0.120 283.6
CdSe (mp-2691) <1 1 0> <0 0 1> -0.116 283.6
BaTiO3 (mp-5986) <1 1 1> <1 0 0> -0.109 147.2
KCl (mp-23193) <1 1 0> <0 0 1> -0.106 283.6
AlN (mp-661) <1 1 0> <0 0 1> -0.101 354.5
LiGaO2 (mp-5854) <0 0 1> <0 0 1> -0.099 141.8
MgF2 (mp-1249) <1 1 1> <0 0 1> -0.082 212.7
LiGaO2 (mp-5854) <0 1 1> <1 0 0> -0.071 220.8
Te2Mo (mp-602) <1 0 0> <1 0 0> -0.067 220.8
NdGaO3 (mp-3196) <1 0 1> <0 0 1> -0.029 307.3
LiGaO2 (mp-5854) <0 1 0> <0 0 1> -0.025 236.4
ZrO2 (mp-2858) <0 1 1> <0 0 1> -0.022 118.2
ZnO (mp-2133) <1 0 0> <1 0 1> -0.022 154.6
TiO2 (mp-2657) <1 1 0> <0 0 1> -0.022 354.5
NdGaO3 (mp-3196) <0 1 0> <0 0 1> -0.020 354.5
TiO2 (mp-390) <1 0 0> <1 1 1> -0.020 259.3
ZnO (mp-2133) <1 1 1> <0 0 1> -0.019 354.5
ZrO2 (mp-2858) <1 0 0> <0 0 1> -0.011 141.8
MgF2 (mp-1249) <1 1 0> <0 0 1> -0.005 307.3
Up to 50 entries displayed.
minimal coincident interface area.

Elasticity

Reference for tensor and properties:
Stiffness Tensor Cij (GPa)
-28 93 35 50 -43 0
93 -28 35 -50 43 0
35 35 75 0 0 0
50 -50 0 -12 0 43
-43 43 0 0 -12 50
0 0 0 43 50 -60
Compliance Tensor Sij (10-12Pa-1)
16.8 15.1 -15 7 -6 0
15.1 16.8 -15 -7 6 0
-15 -15 27.5 0 0 0
7 -7 0 17 0 12
-6 6 0 0 17 14
0 0 0 12 14 3.4
Shear Modulus GV
-27 GPa
Bulk Modulus KV
38 GPa
Shear Modulus GR
36 GPa
Bulk Modulus KR
32 GPa
Shear Modulus GVRH
5 GPa
Bulk Modulus KVRH
35 GPa
Elastic Anisotropy
-8.49
Poisson's Ratio
0.44

Similar Structures beta feature

Explanation of dissimilarity measure: Documentation.
material dissimilarity Ehull # of elements
CrMoF6 (mp-611430) 0.1058 0.012 3
CrMoF6 (mp-557158) 0.1006 0.012 3
MnPtF6 (mp-608187) 0.0974 0.000 3
LiRuF6 (mp-1078834) 0.1167 0.000 3
LiOsF6 (mp-1079181) 0.1061 0.000 3
CsAlCuF6 (mp-510370) 0.7083 0.003 4
Cs2LiAl3F12 (mp-13634) 0.5302 0.000 4
AlH3 (mp-23933) 0.1812 0.009 2
NiF3 (mp-614777) 0.2294 0.083 2
NiF3 (mp-561428) 0.1760 0.000 2
MoF3 (mp-557539) 0.2036 0.000 2
MoF3 (mp-639100) 0.1908 0.000 2
CsMnMo(OF)3 (mp-699398) 0.7160 0.070 5
CsTiNb(O2F)2 (mp-684745) 0.7429 0.018 5
TiNbTl(O2F)2 (mp-677378) 0.6978 0.039 5
TiTlWO5F (mp-690560) 0.6465 0.000 5
CsTiCuOF5 (mp-677489) 0.7022 0.054 5
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+U
Energy Cutoff
520 eV
# of K-points
None
U Values
Mo: 4.38 eV
Pseudopotentials
VASP PAW: Cu_pv Mo_pv F
Final Energy/Atom
-4.9065 eV
Corrected Energy
-45.2261 eV
Uncorrected energy = -39.2521 eV Composition-based energy adjustment (-0.462 eV/atom x 6.0 atoms) = -2.7720 eV Composition-based energy adjustment (-3.202 eV/atom x 1.0 atoms) = -3.2020 eV Corrected energy = -45.2261 eV

Detailed input parameters and outputs for all calculations


Show JSON History Show BibTex Citation Download BibTex Citation
Submitted by

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)