Tags: Lead octa-mue-iodo-hexaiodo-octahedro-molybdate(II)

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
-0.435 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.

5.19 g/cm3

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

Decomposes To
Band Gap
1.843 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
Pn3 [201]
P 2 2 3 1n
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%)


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
La10Mg(Ga3O10)3 (mp-695030) 4 0.8549
Ba3SrNb2O9 (mp-540949) 4 0.8703
Rb2SbCl3F2 (mp-554605) 4 0.5948
Ba3SrTa2O9 (mp-540950) 4 0.8338
SrLa3MnO8 (mp-767144) 4 0.8392
In7Br9 (mp-28988) 2 0.9175
Sr3Au2 (mp-30421) 2 0.8403
Ca3Pt2 (mp-984698) 2 0.8945
Sc7Cl12 (mp-23186) 2 0.7756
Sr3Ag2 (mp-30357) 2 0.8813
Hg(Mo3Cl7)2 (mp-27779) 3 0.4603
Ag(W3Br7)2 (mp-29717) 3 0.4198
Mo6PbCl14 (mp-583553) 3 0.4531
Cd(W3Br7)2 (mp-29052) 3 0.3259
Mo6PbBr14 (mp-649327) 3 0.2476
NaLa2Ti2MnO9 (mp-690559) 5 0.8794
CaLa9Ti5Cr5O30 (mp-694926) 5 0.8950
KRe3Os3(Se4Cl3)2 (mp-720110) 5 0.4468
Ca2La8Ti5Cr5O30 (mp-743953) 5 0.9069
SrLa7TiGa7O24 (mp-720505) 5 0.9164
B (mp-161) 1 1.3023
B (mp-632401) 1 1.5511
Ge (mp-148) 1 1.6316
B (mp-541848) 1 1.6569
Ga (mp-567540) 1 1.3495
Cs3KRe6C6(S4N3)2 (mp-555611) 6 1.5154
NaCrH22N6(Cl2O)2 (mp-850503) 6 1.5565
K3WC4N4OF (mp-651173) 6 1.5328
SrLa9Mg2Ga6(FeO14)2 (mp-705586) 6 1.3953
RuH12SN4(ClO)2 (mp-773113) 6 1.5666
SbTe7SXeCl(OF4)9 (mp-560359) 7 1.6317
SbTe7SXeCl(OF4)9 (mp-581488) 7 1.5270
CdAs2C4SN4(OF6)2 (mp-651073) 7 1.7913
SbTe6H12C4N(OF5)6 (mp-709549) 7 1.7389
FeSb2WC8Se2(O2F3)4 (mp-651106) 7 1.6177
NaCa3UH16C3SO25F (mp-707264) 8 2.6694
NaAl6Fe3Si6B3H3O30F (mp-863289) 8 2.2035
FeP2H24C8S4NClO4 (mp-744839) 8 2.3822
CoP2H24C8S4NClO4 (mp-746679) 8 2.3709
GaCoPH18C9NCl2O3 (mp-605176) 8 2.1843
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: Mo_pv Pb_d I
Final Energy/Atom
-4.7275 eV
Corrected Energy
-397.1070 eV
-397.1070 eV = -397.1070 eV (uncorrected energy)

Detailed input parameters and outputs for all calculations

Show JSON History Show BibTex Citation Download BibTex Citation
  • 36574

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)