Tags: mue-Seleno-tetrakis(mue,hapta2-diseleno)-octaiodo-tetratantalum(IV,V)

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
-0.540 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.

5.10 g/cm3

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

Decomposes To
Band Gap
0.020 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
Pna21 [33]
P 2c 2n
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%)

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.


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
K3Nb2AsSe11 (mp-542545) 4 0.4775
Rb3Nb2AsSe11 (mp-683902) 4 0.4643
Rb2BaNb2Se11 (mp-571293) 4 0.4898
K3Ta2AsSe11 (mp-683905) 4 0.4801
Cs3Nb2AsSe11 (mp-683903) 4 0.5271
IF7 (mp-27988) 2 0.5763
Dy5Cl11 (mp-669497) 2 0.5606
Yb8Cl17 (mp-582735) 2 0.5246
Yb6Cl13 (mp-722729) 2 0.5624
XeF6 (mp-641661) 2 0.5580
BaZr2F10 (mp-505400) 3 0.4412
Yb2KF7 (mp-558435) 3 0.4445
KTlF4 (mp-27209) 3 0.4552
V7(O2F3)3 (mp-765011) 3 0.3743
LiV3F10 (mp-765896) 3 0.4483
Ba2MgCuBi2F14 (mvc-1817) 5 0.5913
Ba2ZnCuBi2F14 (mvc-1818) 5 0.5872
Ba2ZnCuSb2F14 (mvc-1969) 5 0.6075
Ba2CaCuBi2F14 (mvc-1889) 5 0.5671
Ba2MgCuSb2F14 (mvc-1887) 5 0.5815
Pu (mp-542606) 1 0.9281
B (mp-541848) 1 0.9241
Rb (mp-640416) 1 0.8510
U (mp-93) 1 0.9398
Si (mp-676011) 1 0.9192
RbH6C2S2NO4 (mp-24180) 6 0.8118
Te2As2SI6(OF6)2 (mp-706456) 6 0.8469
KH6C2S2NO4 (mp-24179) 6 0.7692
KSn2H36C12(Se2N)3 (mp-708999) 6 0.8240
K3ZrH2S(OF)5 (mp-696078) 6 0.7913
K2Mo2H12C4N(OF3)3 (mp-744190) 7 0.8858
SiPH18C6INCl (mp-738707) 7 1.0335
Cu3As4H18C8I3(NO2)2 (mp-542554) 7 1.0199
CsCu3As8H24C8(IO2)4 (mp-605196) 7 0.8126
TaSi2PH18C6(NCl3)2 (mp-568259) 7 1.0566
NaCa3UH16C3SO25F (mp-707264) 8 1.3661
NaAl6Fe3Si6B3H3O30F (mp-863289) 8 1.4461
FeP2H24C8S4NClO4 (mp-744839) 8 0.9342
CoP2H24C8S4NClO4 (mp-746679) 8 0.9005
GaCoPH18C9NCl2O3 (mp-605176) 8 1.0334
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: Ta_pv Se I
Final Energy/Atom
-4.8721 eV
Corrected Energy
-409.2547 eV
-409.2547 eV = -409.2547 eV (uncorrected energy)

Detailed input parameters and outputs for all calculations

Show JSON History Show BibTex Citation Download BibTex Citation
  • 170196

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)