Tags: Bixbyite Dimanganese(III) oxide

Material Details

Final Magnetic Moment
8.000 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
-2.028 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.

4.72 g/cm3

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

Decomposes To
Band Gap
0.078 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
Pbca [61]
-P 2ac 2ab
Point Group
Crystal System
We have not yet calculated a detailed bandstructure for this material

X-Ray Diffraction

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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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Synthesis Descriptions

RbMnO2 was prepared via the azide/nitrate route. Stoichiometric mixtures of the precursers (Mn2O3, RbN3 and RbNO3) were heated in a special regime up to 600 C and annealed at this temperature for 30 [...]
All the reagents for the synthesis of Mn2O3 were commercially available and employed without further purification. In a typical procedure, manganese(II) acetate tetrahydrate and phthalic acid (C8H8O4) [...]
chef hat mixing beaker

Explore more synthesis descriptions for materials of composition Mn2O3.

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Calculation Summary

Structure Optimization

Run Type
Energy Cutoff
520 eV
# of K-points
U Values
Mn: 3.9 eV
Final Energy/Atom
-7.5681 eV
Corrected Energy
-692.9426 eV
-692.9426 eV = -605.4455 eV (uncorrected energy) - 53.7872 eV (MP Advanced Correction) - 33.7099 eV (MP Anion Correction)

Detailed input parameters and outputs for all calculations

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  • Bixbyite
  • Dimanganese(III) oxide

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)