Tags: Lead octa-mue-chloro-octahedro-hexakis(chloromolybdate)

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
-1.369 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.

3.79 g/cm3

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

Decomposes To
Band Gap
2.607 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%)

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]
TePb (mp-19717) <1 0 0> <1 0 0> 171.3
TiO2 (mp-2657) <0 0 1> <1 0 0> 171.3
SiC (mp-8062) <1 0 0> <1 0 0> 171.3
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
Ba3SrNb2O9 (mp-540949) 4 0.7186
K2MoCl5O (mp-565454) 4 0.8924
Rb2SbCl3F2 (mp-554605) 4 0.7564
Ba3SrTa2O9 (mp-540950) 4 0.7179
Li3Mn3NiO8 (mp-764043) 4 0.8848
Y4C5 (mp-9459) 2 0.8617
Tb4C5 (mp-15237) 2 0.8466
Sc7Cl12 (mp-23186) 2 0.6093
Pb2O3 (mp-608439) 2 0.8191
Ho4C5 (mp-15238) 2 0.8438
Hg(Mo3Cl7)2 (mp-27779) 3 0.2985
Ag(W3Br7)2 (mp-29717) 3 0.5514
Mo6PbI14 (mp-569225) 3 0.4531
Cd(W3Br7)2 (mp-29052) 3 0.4663
Mo6PbBr14 (mp-649327) 3 0.2229
NaLa2Ti2MnO9 (mp-690559) 5 0.9129
Sr2La2Mg(RuO4)3 (mp-703283) 5 0.9320
KRe3Os3(Se4Cl3)2 (mp-720110) 5 0.2040
Ca2La2MgTi3O12 (mp-676461) 5 0.9278
SrLaCuRuO6 (mp-677659) 5 0.9291
B (mp-161) 1 1.4637
B (mp-632401) 1 1.4167
Ge (mp-148) 1 1.5382
B (mp-541848) 1 1.5735
Ga (mp-567540) 1 1.5181
Cs3KRe6C6(S4N3)2 (mp-555611) 6 1.4612
KCdCu7Se2Cl9O8 (mp-553914) 6 1.4630
K3WC4N4OF (mp-651173) 6 1.5497
SrLa9Mg2Ga6(FeO14)2 (mp-705586) 6 1.0864
RuH12SN4(ClO)2 (mp-773113) 6 1.5511
SbTe7SXeCl(OF4)9 (mp-560359) 7 1.6317
SbTe7SXeCl(OF4)9 (mp-581488) 7 1.5984
CsCrH18Br2N6(ClO4)2 (mp-25512) 7 1.7129
Na2H4PtC4Br2(N2O)2 (mp-706285) 7 1.7324
FeSb2WC8Se2(O2F3)4 (mp-651106) 7 1.6091
NaCa3UH16C3SO25F (mp-707264) 8 2.6187
NaAl6Fe3Si6B3H3O30F (mp-863289) 8 2.1248
FeP2H24C8S4NClO4 (mp-744839) 8 2.3098
CoP2H24C8S4NClO4 (mp-746679) 8 2.3032
GaCoPH18C9NCl2O3 (mp-605176) 8 2.1442
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 Cl
Final Energy/Atom
-5.4849 eV
Corrected Energy
-460.7329 eV
-460.7329 eV = -460.7329 eV (uncorrected energy)

Detailed input parameters and outputs for all calculations

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  • 36572

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)