Tags: Dicopper(I) octa-mue3-bromo-octahedro-hexakis(bromotungstate) - beta Dicopper octa-mue3-bromo-octahedro-hexakis(bromotungstate)

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
-0.462 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.

5.97 g/cm3

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

Decomposes To
Band Gap
2.064 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
Pn3 [201]
P 2 2 3 1n
Point Group
Crystal System

Band Structure

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

sign indicates spin ↑ ↓

  • 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.

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.


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]
InAs (mp-20305) <1 0 0> <1 0 0> 189.7
CdSe (mp-2691) <1 0 0> <1 0 0> 189.7
ZnTe (mp-2176) <1 0 0> <1 0 0> 189.7
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.

Similar Structures

Explanation of similarity distance measure: Documentation.
material # of elements distance
TlRe6Se8Cl3 (mp-23635) 4 0.4052
TlRe3(S2Cl)2 (mp-560005) 4 0.4682
TlRe3(Se2Cl)2 (mp-23144) 4 0.4417
BaSbSe2F (mp-558946) 4 0.4906
K2Rb2Re6S13 (mp-650124) 4 0.4590
Ta2Br5 (mp-680077) 2 0.4692
W3Br7 (mp-28880) 2 0.4341
Nb6I11 (mp-23226) 2 0.5165
Sr8Al7 (mp-11224) 2 0.5364
Ta2Cl5 (mp-23274) 2 0.4668
CuMo3Br7 (mp-571184) 3 0.0507
CuW3Cl7 (mp-29557) 3 0.1641
CuW3Br7 (mp-679991) 3 0.3006
AgW3Br7 (mp-29718) 3 0.3250
CuMo3Cl7 (mp-568397) 3 0.1908
Cs2UTa6(Cl5O)3 (mp-669339) 5 0.5397
La3NbSe2(O2F)2 (mp-558478) 5 0.4961
Cs2LaTa6(Br5O)3 (mp-572512) 5 0.4097
K2Hg2SCl4O3 (mp-559061) 5 0.4884
UTa2S6Cl6O (mp-866812) 5 0.5923
B (mp-632401) 1 0.8505
Rb (mp-640416) 1 0.8302
Ga (mp-567540) 1 0.8116
Si (mp-676011) 1 0.8302
S (mp-608100) 1 0.8595
Sb3P2H6C2NO9 (mp-698522) 6 0.8353
AgH8C4S3(OF)3 (mp-605808) 6 0.8312
CsC2S2N(O2F3)2 (mp-573066) 6 0.7644
NaH12C4S2BrO2 (mp-555975) 6 0.7262
H3CSN(ClO)2 (mp-558736) 6 0.8345
BaH2C4S4N2(O3F4)3 (mp-554761) 7 0.8026
BaH2CSNClO (mp-643643) 7 0.9299
SiPH18C6INCl (mp-738707) 7 0.8681
PH9C3S2NClO4 (mp-559704) 7 0.8508
PH6C2S2N(ClO2)2 (mp-555563) 7 0.8702
NaCa3UH16C3SO25F (mp-707264) 8 1.1914
NaAl6Fe3Si6B3H3O30F (mp-863289) 8 1.4062
FeP2H24C8S4NClO4 (mp-744839) 8 1.0390
CoP2H24C8S4NClO4 (mp-746679) 8 1.0252
GaCoPH18C9NCl2O3 (mp-605176) 8 0.9775
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
VASP PAW: Cu_pv Br W_pv
Final Energy/Atom
-5.4058 eV
Corrected Energy
-475.7093 eV
-475.7093 eV = -475.7093 eV (uncorrected energy)

Detailed input parameters and outputs for all calculations

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  • 408569
  • 83581

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)