Tags: Potassium hexachloroniobate

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
-1.877 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.

2.43 g/cm3

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

Decomposes To
Band Gap
1.923 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
P21/c [14]
-P 2ybc
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


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FWHM: 0 eV

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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.

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Similar Structures

Explanation of similarity distance measure: Documentation.
material # of elements distance
Cs4BiSbCl12 (mp-23583) 4 0.7424
Ba14Na17CaN6 (mp-542834) 4 0.7033
CsEr(NbBr3)6 (mp-569903) 4 0.8248
Ba14Na21CaN6 (mp-570644) 4 0.7974
Cs4TlSbCl12 (mp-650007) 4 0.7033
In5Cl9 (mp-28112) 2 0.7488
TaTe2 (mp-1967) 2 0.8286
SF6 (mp-975) 2 0.8237
MoF6 (mp-648545) 2 0.7627
SbF4 (mp-556425) 2 0.6077
BaCrF7 (mvc-10632) 3 0.5334
Rb2GeF6 (mp-13954) 3 0.6898
K2GeF6 (mp-14168) 3 0.6831
AsPbF7 (mp-29992) 3 0.6874
K2MnF6 (mp-560127) 3 0.6817
Ba2La2Mn(WO6)2 (mp-566048) 5 0.8552
TiNb2Zn(PbO3)4 (mp-684721) 5 0.8346
SrLaMnFeO6 (mp-705491) 5 0.9188
Ba4La8Mn11SnO36 (mp-743838) 5 0.9154
Na2SrLa2Ti5O15 (mp-695243) 5 0.9141
Pu (mp-542606) 1 1.2340
Ta (mp-569794) 1 1.1990
Ta (mp-42) 1 1.2155
U (mp-93) 1 1.2777
Co (mp-669382) 1 1.2900
Sb2Te3MoC4(OF3)4 (mp-579505) 6 1.2952
Ba3LaZnReWO12 (mp-705508) 6 1.1884
Sb4IrC5ClO5F22 (mp-555612) 6 1.3707
GaH36C12S6(IO2)3 (mp-24280) 6 1.3478
InH36C12S6(IO2)3 (mp-24281) 6 1.3702
SbTe7SXeCl(OF4)9 (mp-560359) 7 1.4207
SbTe7SXeCl(OF4)9 (mp-581488) 7 1.3542
RbBiAs6H24C8(S6N)2 (mp-556621) 7 1.6003
ReAsC5SNO5F7 (mp-565400) 7 1.6338
FeSb2WC8Se2(O2F3)4 (mp-651106) 7 1.5205
NaCa3UH16C3SO25F (mp-707264) 8 2.5936
NaAl6Fe3Si6B3H3O30F (mp-863289) 8 2.2332
FeP2H24C8S4NClO4 (mp-744839) 8 2.2904
CoP2H24C8S4NClO4 (mp-746679) 8 2.2486
GaCoPH18C9NCl2O3 (mp-605176) 8 2.1406
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: K_sv Nb_pv Cl
Final Energy/Atom
-4.2196 eV
Corrected Energy
-540.1145 eV
-540.1145 eV = -540.1145 eV (uncorrected energy)

Detailed input parameters and outputs for all calculations

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  • 73155

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)