Tags: Trichlorotellurium hexachloroniobate - beta

Material Details

Final Magnetic Moment
0.005 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
-1.429 eV

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

Energy Above Hull / Atom
0.003 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.

2.47 g/cm3

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

Decomposes To
NbCl5 + TeCl4
Band Gap
2.218 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
C2/c [15]
-C 2yc
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]
GaSe (mp-1943) <0 0 1> <0 0 1> 151.1
CdTe (mp-406) <1 0 0> <1 0 0> 133.9
InSb (mp-20012) <1 0 0> <1 0 0> 133.9
MgF2 (mp-1249) <0 0 1> <1 0 0> 133.9
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
BaMgSbF7 (mvc-10357) 4 0.5018
BaZnSbF7 (mvc-10400) 4 0.5287
BaZnBiF7 (mvc-10394) 4 0.4997
BaMgBiF7 (mvc-10353) 4 0.5254
Te3WICl6 (mp-617352) 4 0.4548
VF4 (mp-766790) 2 0.5370
SbCl5 (mp-570796) 2 0.5437
VF5 (mp-765273) 2 0.5681
TeI4 (mp-651155) 2 0.4719
TeI4 (mp-570884) 2 0.4570
Ba2Cr2F11 (mvc-9876) 3 0.4290
Ba2V2F11 (mvc-10001) 3 0.4383
Nb2SeF14 (mp-27312) 3 0.4973
TaTeCl9 (mp-669345) 3 0.0956
NbSeCl9 (mp-29968) 3 0.5005
Ba2CaTi2CuF14 (mvc-3436) 5 0.7845
TiTlWO5F (mp-690560) 5 0.6914
HgSb4C2(OF11)2 (mp-556903) 5 0.7824
TiNbTl(O2F)2 (mp-677378) 5 0.7581
TiNb2Zn(PbO3)4 (mp-684723) 5 0.7769
Mn (mp-35) 1 1.2247
B (mp-541848) 1 1.3116
S (mp-655141) 1 1.2548
Ga (mp-567540) 1 1.0021
U (mp-43) 1 1.2556
AgSbTe6S16(OF5)6 (mp-555028) 6 1.0082
AsSeS2N2ClF6 (mp-561321) 6 1.0921
SbH3CSCl6O (mp-561214) 6 1.1106
Sb4IrC5ClO5F22 (mp-555612) 6 1.0133
Te2As2Se8S(OF6)2 (mp-557236) 6 0.9931
SbTe7SXeCl(OF4)9 (mp-560359) 7 1.2395
SbTe7SXeCl(OF4)9 (mp-581488) 7 1.1136
Na2H4PtC4Br2(N2O)2 (mp-706285) 7 1.2548
ReAsC5SNO5F7 (mp-565400) 7 1.2278
FeSb2WC8Se2(O2F3)4 (mp-651106) 7 1.2206
NaCa3UH16C3SO25F (mp-707264) 8 2.1604
NaAl6Fe3Si6B3H3O30F (mp-863289) 8 1.9527
FeP2H24C8S4NClO4 (mp-744839) 8 1.9813
CoP2H24C8S4NClO4 (mp-746679) 8 1.9315
GaCoPH18C9NCl2O3 (mp-605176) 8 1.7637
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: Nb_pv Te Cl
Final Energy/Atom
-3.6598 eV
Corrected Energy
-161.0330 eV
-161.0330 eV = -161.0330 eV (uncorrected energy)

Detailed input parameters and outputs for all calculations

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  • 410950

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)