Warnings: [?]
  1. Structure is highly unstable (calculated energy above hull > 100 meV).

Tags: Potassium hexazirconium 14-iodide

Material Details

Final Magnetic Moment
6.000 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
-0.495 eV

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

Energy Above Hull / Atom
0.471 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.

4.73 g/cm3

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

Decomposes To
ZrI3 + ZrI2 + KI
Band Gap
0.000 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
Cmce [64]
-C 2bc 2
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]
CdS (mp-672) <1 1 0> <0 1 0> 197.8
WSe2 (mp-1821) <1 0 0> <0 1 0> 197.8
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
LaCrWO6 (mvc-10017) 4 0.2675
LaCrSbO6 (mvc-10012) 4 0.2780
LaCrMoO6 (mvc-10009) 4 0.2776
LiSb(TeO4)3 (mp-759207) 4 0.2677
LiV(TeO4)3 (mp-764954) 4 0.2860
W3O7 (mvc-9357) 2 0.3248
Sb3O7 (mvc-9074) 2 0.3068
Fe12N5 (mp-27908) 2 0.3505
Mn7F18 (mp-765911) 2 0.3309
Fe8N3 (mp-673174) 2 0.3267
Zr6FeCl14 (mp-28903) 3 0.2694
Zr6NCl15 (mp-531184) 3 0.2893
V3(OF3)2 (mp-764333) 3 0.3121
Mn3(OF3)2 (mp-767627) 3 0.3189
Fe3(OF3)2 (mp-778552) 3 0.3065
LiSbTe2WO12 (mp-769943) 5 0.3642
LiVTe2WO12 (mp-770705) 5 0.3403
CsMnMo(OF)3 (mp-699398) 5 0.3500
LiNbTe2WO12 (mp-764339) 5 0.3495
LiNbTe2WO12 (mp-770746) 5 0.3545
B (mp-161) 1 1.0223
B (mp-632401) 1 1.0655
B (mp-570316) 1 1.0546
Ta (mp-42) 1 1.0997
Ga (mp-567540) 1 0.9564
AgSbTe6S16(OF5)6 (mp-555028) 6 0.6675
SiH10C2N4(OF3)2 (mp-722686) 6 0.8175
SbH3CSCl6O (mp-561214) 6 0.7547
AgAsS6N4(OF3)2 (mp-649756) 6 0.8171
AsCS2N2OF5 (mp-554876) 6 0.7910
NaAgH16C4S4(NO5)2 (mp-605018) 7 0.9043
ReH22C4S4N8Cl8O3 (mp-707926) 7 0.9950
ReH12C2S2N4Cl5O3 (mp-720928) 7 0.9721
ZnAs2C6S12N12(OF2)6 (mp-556173) 7 0.8216
Mo3H8C4SN2Cl6O7 (mp-744073) 7 0.9780
NaCa3UH16C3SO25F (mp-707264) 8 1.4818
NaAl6Fe3Si6B3H3O30F (mp-863289) 8 1.2929
FeP2H24C8S4NClO4 (mp-744839) 8 1.5871
CoP2H24C8S4NClO4 (mp-746679) 8 1.4949
GaCoPH18C9NCl2O3 (mp-605176) 8 1.4574
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 Zr_sv I
Final Energy/Atom
-4.0028 eV
Corrected Energy
-168.1179 eV
-168.1179 eV = -168.1179 eV (uncorrected energy)

Detailed input parameters and outputs for all calculations

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  • 201675

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)