Tags: Lanthanum molybdenum oxide (7/7/30)

Material Details

Final Magnetic Moment
3.000 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
-2.919 eV

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

Energy Above Hull / Atom
0.009 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.

5.91 g/cm3

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

Decomposes To
La2MoO6 + La2(MoO4)3 + MoO2
Band Gap
1.167 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
R3 [148]
-R 3
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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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]
TeO2 (mp-2125) <1 0 1> <1 0 0> 239.5
TeO2 (mp-2125) <0 1 1> <1 0 0> 239.5
MgF2 (mp-1249) <1 0 1> <1 0 0> 239.5
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
Ba10LiW7O30 (mp-773964) 4 0.6408
Ba8Nb6CoO24 (mp-640790) 4 0.6019
CsErTa6Cl18 (mp-568606) 4 0.6387
CsEr13(CoI12)2 (mp-647152) 4 0.5943
Ba4LiNb3O12 (mp-774715) 4 0.6088
In5Cl9 (mp-28112) 2 0.6716
Cs2Hg27 (mp-568335) 2 0.7371
Ta2S (mp-555935) 2 0.7452
P2Pd15 (mp-27533) 2 0.6597
Sb4F15 (mp-28180) 2 0.7133
Ba8Nb7S24 (mp-531036) 3 0.5689
La5Ti4O15 (mp-28801) 3 0.4767
Ba5Nb4O15 (mp-3563) 3 0.5885
Sr5Nb4O15 (mp-561133) 3 0.5525
Sr5Ta4O15 (mp-769297) 3 0.5593
Ba3LaIn(WO6)2 (mp-705477) 5 0.5753
Ba2La2Mn(WO6)2 (mp-566048) 5 0.5461
Ba4La2Ti3Nb2O18 (mp-684815) 5 0.5137
Ba3La3Mn2(WO6)3 (mp-705482) 5 0.5892
Ba3La3Ti4NbO18 (mp-677222) 5 0.6022
Pu (mp-542606) 1 1.1257
B (mp-570602) 1 0.9275
Ta (mp-569794) 1 0.9811
Ta (mp-42) 1 0.9620
U (mp-93) 1 1.1450
Ba3LaZnReWO12 (mp-705508) 6 0.6882
GaH36C12S6(IO2)3 (mp-24280) 6 0.7790
InH36C12S6(IO2)3 (mp-24281) 6 0.8260
CrH36C12S6(ClO2)3 (mp-25498) 6 0.8425
AlH36C12S6(IO2)3 (mp-24279) 6 0.8194
SbTe7SXeCl(OF4)9 (mp-560359) 7 1.1036
SbTe7SXeCl(OF4)9 (mp-581488) 7 1.1278
RbBiAs6H24C8(S6N)2 (mp-556621) 7 1.0531
ReAsC5SNO5F7 (mp-565400) 7 1.2158
FeSb2WC8Se2(O2F3)4 (mp-651106) 7 1.1470
NaCa3UH16C3SO25F (mp-707264) 8 1.7483
NaAl6Fe3Si6B3H3O30F (mp-863289) 8 1.5917
FeP2H24C8S4NClO4 (mp-744839) 8 1.6603
CoP2H24C8S4NClO4 (mp-746679) 8 1.5637
GaCoPH18C9NCl2O3 (mp-605176) 8 1.5561
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
Mo: 4.38 eV
VASP PAW: O Mo_pv La
Final Energy/Atom
-7.7549 eV
Corrected Energy
-386.9995 eV
-386.9995 eV = -341.2138 eV (uncorrected energy) - 24.7170 eV (MP Advanced Correction) - 21.0687 eV (MP Anion Correction)

Detailed input parameters and outputs for all calculations

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  • 50613
  • 50614

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)