Warnings: [?]
  1. Volume change > 20.0%

Material Details

Final Magnetic Moment
11.927 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
-0.716 eV

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

Energy Above Hull / Atom
0.230 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.

4.56 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
0.042 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
Aem2 [39]
A 2 2c
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%)


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
Ba2YNi2F11 (mvc-9844) 4 0.5223
TaP2S2Cl5 (mp-556728) 4 0.4498
NbP2S2Cl5 (mp-679987) 4 0.5178
Y21B7(C7I9)2 (mp-680189) 4 0.4049
LiV3(OF2)4 (mp-764216) 4 0.5001
Ta22O21 (mp-684943) 2 0.5871
Tb5Te9 (mp-685007) 2 0.5722
UO3 (mp-616580) 2 0.5122
Tl2Cl3 (mp-680294) 2 0.5726
Mo9O26 (mp-706490) 2 0.5898
K2SbF5 (mp-649747) 3 0.4699
Sr2Nb2O7 (mp-15590) 3 0.4883
Nb3(BiO3)5 (mp-645592) 3 0.4085
V6O5F19 (mp-763308) 3 0.4907
K3Mo3Se14 (mp-651347) 3 0.4435
Ba2ZnCuSn2F14 (mvc-2068) 5 0.5829
Na2Li8U11(WO22)2 (mp-565960) 5 0.5887
Rb3Bi7Pb3(IO)10 (mp-673703) 5 0.5913
Na9CaTa9TiO30 (mp-693144) 5 0.5085
Tl8Sb21As19(PbS17)4 (mp-581586) 5 0.4950
Pu (mp-542606) 1 0.9637
B (mp-632401) 1 0.7606
B (mp-541848) 1 0.8496
Ga (mp-567540) 1 0.8783
U (mp-43) 1 1.0005
Sb3S2XeN(O2F9)2 (mp-650524) 6 0.6900
AgH8C4S3(OF)3 (mp-605808) 6 0.6879
As3H9RhC3(ClO)3 (mp-573080) 6 0.6871
Te2As2SI6(OF6)2 (mp-706456) 6 0.7043
Ba2La6Mg4Ti3WO24 (mp-744094) 6 0.6067
SbTe7SXeCl(OF4)9 (mp-560359) 7 0.7164
CdAs2C4SN4(OF6)2 (mp-651073) 7 0.8032
RuH12C4S2N2Cl2O5 (mp-698381) 7 0.7402
RuH24C7S3NCl3O4 (mp-738597) 7 0.8060
K2Mo2H12C4N(OF3)3 (mp-744190) 7 0.7807
NaCa3UH16C3SO25F (mp-707264) 8 1.0553
NaAl6Fe3Si6B3H3O30F (mp-863289) 8 1.1777
FeP2H24C8S4NClO4 (mp-744839) 8 0.8898
CoP2H24C8S4NClO4 (mp-746679) 8 0.8464
GaCoPH18C9NCl2O3 (mp-605176) 8 0.8445
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
-4.2822 eV
Corrected Energy
-702.2794 eV
-702.2794 eV = -702.2794 eV (uncorrected energy)

Detailed input parameters and outputs for all calculations

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User remarks:
  • ordering of disordered crystal

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)