Tags: Tetra-mue3-telluro-tetrahedro-tetrarhenium tetrakis(dibromotellurate) octabromide

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
-0.367 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.

5.03 g/cm3

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

Decomposes To
Band Gap
1.938 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
I4 [82]
I 4
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.

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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.


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]
WSe2 (mp-1821) <1 1 0> <1 0 0> 171.6
ZrO2 (mp-2858) <0 0 1> <0 0 1> 136.8
MgAl2O4 (mp-3536) <1 0 0> <0 0 1> 136.8
LiAlO2 (mp-3427) <0 0 1> <0 0 1> 136.8
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
KXeO3F (mp-554762) 4 0.6836
ReTeSeCl4 (mp-866695) 4 0.3370
ReTeSCl4 (mp-866713) 4 0.4420
MoSeS2Cl5 (mp-560907) 4 0.6268
WSeS2Cl5 (mp-573078) 4 0.5979
Y3Ni2 (mp-582134) 2 0.6678
UTe5 (mp-651772) 2 0.6751
Ba3Si4 (mp-1619) 2 0.6730
K3As7 (mp-680329) 2 0.6081
Te3Cl2 (mp-27628) 2 0.6648
LiUF5 (mp-27403) 3 0.6016
TlGeF3 (mp-998712) 3 0.6214
BaSrI4 (mp-768827) 3 0.6112
Cs2Sb4S7 (mp-27146) 3 0.6086
Nb3(CuTe3)2 (mp-675608) 3 0.5424
Cs2LaTa6(Br5O)3 (mp-572512) 5 0.9159
UTa2S6Cl6O (mp-866812) 5 0.9227
Cs2CeAsS3Cl2 (mp-572902) 5 0.7757
As2Pb4S6ICl (mp-561299) 5 0.7789
SmMnSe2ClO6 (mp-565886) 5 0.8860
Mn (mp-35) 1 1.0022
Rb (mp-640416) 1 0.8920
S (mp-655141) 1 1.0499
Ga (mp-567540) 1 0.9695
Si (mp-676011) 1 0.9049
AgH8C4S3(OF)3 (mp-605808) 6 1.3053
CsC2S2N(O2F3)2 (mp-573066) 6 1.2874
NaH12C4S2BrO2 (mp-555975) 6 1.0377
SiH8C2NClO (mp-560249) 6 1.2936
H3CSN(ClO)2 (mp-558736) 6 1.0730
KV2H2C8N2(OF)5 (mp-743936) 7 1.5176
BaH2C4S4N2(O3F4)3 (mp-554761) 7 1.3993
Na2H4PtC4Br2(N2O)2 (mp-706285) 7 1.5108
BaH2CSNClO (mp-643643) 7 1.4824
K2Mo2H12C4N(OF3)3 (mp-744190) 7 1.4794
NaCa3UH16C3SO25F (mp-707264) 8 2.1633
NaAl6Fe3Si6B3H3O30F (mp-863289) 8 2.1231
FeP2H24C8S4NClO4 (mp-744839) 8 1.7218
CoP2H24C8S4NClO4 (mp-746679) 8 1.7059
GaCoPH18C9NCl2O3 (mp-605176) 8 1.5672
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: Re_pv Te Br
Final Energy/Atom
-3.9729 eV
Corrected Energy
-111.2413 eV
-111.2413 eV = -111.2413 eV (uncorrected energy)

Detailed input parameters and outputs for all calculations

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  • 78924

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)