Material Details

Final Magnetic Moment
85.000 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
-1.798 eV

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

Energy Above Hull / Atom
0.034 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.

4.13 g/cm3

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

Decomposes To
Li5Mn7O16 + Mn2O3 + MnO2
Band Gap
0.016 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 [146]
R 3
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.

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Similar Structures

Explanation of similarity distance measure: Documentation.
material # of elements distance
Li2MgCo13O28 (mp-769527) 4 0.3881
LiY3WO8 (mp-764425) 4 0.4232
Li2MgCo13O28 (mp-764439) 4 0.3825
Ti3Nb(CuO4)3 (mp-757045) 4 0.4357
LiMn3CrO8 (mp-773299) 4 0.4414
Mn21O40 (mp-767941) 2 0.0756
Mn21O40 (mp-849596) 2 0.1668
Co15O28 (mp-769432) 2 0.2910
Co21O40 (mp-851287) 2 0.1133
Co5O8 (mp-761471) 2 0.4393
LiMn8O16 (mp-36240) 3 0.2299
LiMn12O24 (mp-694894) 3 0.1311
NaMn10O20 (mp-765609) 3 0.1970
LiMn10O20 (mp-768056) 3 0.1773
Mn9(FeO6)4 (mp-769622) 3 0.1938
Na4Bi2B4SO16 (mp-779161) 5 0.5850
Li4Co2C4SO16 (mp-770515) 5 0.5910
Li4Ni2C4SO16 (mp-779839) 5 0.5926
Na4Sn2C4SO16 (mp-775782) 5 0.5876
LiAlPO4F (mp-41795) 5 0.4968
B (mp-22046) 1 1.0321
C (mp-568028) 1 1.2272
C (mp-680372) 1 1.2059
Si (mp-676011) 1 1.1601
C (mp-630227) 1 1.2295
Na2Li4Co2C4SO16 (mp-765657) 6 0.8366
Na2Li4Mn2C4SO16 (mp-765654) 6 0.7942
Na2Li4Ni2C4SO16 (mp-765655) 6 0.8655
Ca2TiAlSi2O9F (mp-695698) 6 0.8641
Li2Mg2MnFe(PO4)4 (mp-849669) 6 0.6936
NaAl6Fe3Si6B3O30F (mp-24954) 7 1.0501
CsCrH18Br2N6(ClO4)2 (mp-25512) 7 0.9861
Ca2Al2FeSi4BHO16 (mp-540713) 7 1.1494
SbTe6H12C4N(OF5)6 (mp-709549) 7 1.1815
Ca2AlH8S2Cl(O6F)2 (mp-643446) 7 1.1474
NaCa3UH16C3SO25F (mp-707264) 8 1.5272
NaAl6Fe3Si6B3H3O30F (mp-863289) 8 1.2279
FeP2H24C8S4NClO4 (mp-744839) 8 1.6975
CoP2H24C8S4NClO4 (mp-746679) 8 1.5962
GaCoPH18C9NCl2O3 (mp-605176) 8 1.6705
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
Mn: 3.9 eV
VASP PAW: Li_sv Mn_pv O
Final Energy/Atom
-7.0733 eV
Corrected Energy
-687.6257 eV
-687.6257 eV = -601.2337 eV (uncorrected energy) - 47.0638 eV (MP Advanced Correction) - 39.3282 eV (MP Anion Correction)

Detailed input parameters and outputs for all calculations

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User remarks:
  • supplementary compounds from MIT matgen database

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)