material

Mn2O3

ID:

mp-565203

DOI:

10.17188/1272415


Tags: Bixbyite O Dimanganese(III) oxide Bixbyite Dimanganese trioxide Manganese oxide (2/3) High pressure experimental phase Manganese(III) oxide Bixbyite C

Material Details

Final Magnetic Moment
128.000 μB

Calculated total magnetic moment for the unit cell within the magnetic ordering provided (see below). Typically accurate to the second digit.

Magnetic Ordering
Ferri
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.

Density
4.72 g/cm3

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

Decomposes To
Stable
Band Gap
0.109 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]
Hall
-P 2ac 2ab
Point Group
mmm
Crystal System
orthorhombic
We have not yet calculated a detailed bandstructure for this material

X-Ray Diffraction

    Select radiation source:
  • 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

FEFF XANES

Select an element to display a spectrum averaged over all sites of that element in the structure.

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0 eV
3 eV
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.

Substrates

Reference for minimal coincident interface area (MCIA) and elastic energy:
substrate orientation:
substrate material substrate orientation film orientation elastic energy [meV] MCIA [Å2]
Fe2O3 (mp-24972) <0 0 1> <1 1 1> 0.000 160.1
CsI (mp-614603) <1 1 0> <0 1 1> 0.007 261.2
YVO4 (mp-19133) <1 0 1> <0 1 0> 0.017 277.1
GaN (mp-804) <1 1 0> <0 1 1> 0.021 261.2
Mg (mp-153) <1 1 0> <0 1 1> 0.022 261.2
LiF (mp-1138) <1 1 0> <0 1 1> 0.028 261.2
NdGaO3 (mp-3196) <0 1 1> <0 1 1> 0.029 261.2
DyScO3 (mp-31120) <1 0 1> <0 1 0> 0.037 277.1
Cu (mp-30) <1 1 1> <1 1 1> 0.051 160.1
TbScO3 (mp-31119) <1 0 1> <0 1 0> 0.067 277.1
CaF2 (mp-2741) <1 1 0> <0 1 1> 0.077 130.6
SrTiO3 (mp-4651) <1 0 0> <0 1 1> 0.080 130.6
CaF2 (mp-2741) <1 1 1> <1 1 1> 0.087 160.1
TiO2 (mp-390) <1 1 0> <0 1 1> 0.118 261.2
TiO2 (mp-390) <1 0 0> <0 1 0> 0.127 184.7
GaP (mp-2490) <1 1 0> <0 1 1> 0.131 130.6
GaP (mp-2490) <1 1 1> <1 1 1> 0.143 160.1
GdScO3 (mp-5690) <1 0 1> <0 1 0> 0.205 277.1
NdGaO3 (mp-3196) <0 1 0> <0 1 1> 0.229 130.6
ZrO2 (mp-2858) <1 0 0> <0 1 1> 0.296 261.2
NaCl (mp-22862) <1 1 1> <1 0 0> 0.306 277.7
PbS (mp-21276) <1 0 0> <0 1 0> 0.357 184.7
Si (mp-149) <1 1 0> <0 1 1> 0.466 130.6
CeO2 (mp-20194) <1 1 0> <0 1 1> 0.481 130.6
KTaO3 (mp-3614) <1 1 1> <0 1 0> 0.526 277.1
Al (mp-134) <1 1 1> <0 1 0> 0.538 277.1
ZnO (mp-2133) <1 0 0> <0 1 1> 0.564 261.2
DyScO3 (mp-31120) <0 1 1> <0 1 1> 0.568 261.2
SrTiO3 (mp-4651) <1 0 1> <0 1 1> 0.583 261.2
Au (mp-81) <1 0 0> <0 1 1> 0.628 261.2
InAs (mp-20305) <1 0 0> <0 1 0> 0.698 184.7
ZnTe (mp-2176) <1 0 0> <0 1 0> 0.744 184.7
TbScO3 (mp-31119) <0 1 1> <0 1 1> 0.751 261.2
NdGaO3 (mp-3196) <1 0 1> <0 1 0> 0.776 277.1
LaAlO3 (mp-2920) <1 1 0> <1 1 0> 1.717 130.8
Up to 50 entries displayed.
minimal coincident interface area.

Elasticity

Reference for tensor and properties:
Stiffness Tensor Cij (GPa)
237 105 110 0 0 0
105 234 110 0 0 0
110 110 231 0 0 0
0 0 0 45 0 0
0 0 0 0 45 0
0 0 0 0 0 44
Compliance Tensor Sij (10-12Pa-1)
5.9 -1.7 -2 0 0 0
-1.7 6 -2 0 0 0
-2 -2 6.2 0 0 0
0 0 0 22.5 0 0
0 0 0 0 22.3 0
0 0 0 0 0 22.5
Shear Modulus GV
52 GPa
Bulk Modulus KV
150 GPa
Shear Modulus GR
50 GPa
Bulk Modulus KR
150 GPa
Shear Modulus GVRH
51 GPa
Bulk Modulus KVRH
150 GPa
Elastic Anisotropy
0.15
Poisson's Ratio
0.35

Similar Structures beta feature

Explanation of dissimilarity measure: Documentation.
material dissimilarity Ehull # of elements
MnFeO3 (mp-765098) 0.3315 0.050 3
MnFeO3 (mp-691168) 0.1948 0.000 3
Mn3Fe5O12 (mp-761939) 0.3486 0.054 3
Mg3TeO6 (mp-3118) 0.3609 0.000 3
SmYO3 (mp-755685) 0.3533 0.063 3
LiMn7(O3F)3 (mp-765039) 0.3385 0.087 4
Li3Fe(SbO3)4 (mp-772701) 0.3530 0.066 4
Li3Mn(SbO3)4 (mp-771739) 0.3555 0.064 4
Mg2TaWO6 (mvc-5863) 0.3416 0.100 4
Mg2MoWO6 (mvc-5910) 0.3434 0.024 4
Fe2O3 (mp-777192) 0.4151 0.143 2
Bi2Pt (mp-568531) 0.4185 0.000 2
Mn2O3 (mp-542877) 0.2169 0.004 2
Mn2O3 (mp-562091) 0.2264 0.004 2
Cu2O3 (mp-771359) 0.2379 0.000 2
Li4Fe2TeWO12 (mp-768021) 0.3654 0.075 5
Li4Cr2TeWO12 (mp-775566) 0.4406 0.080 5
Li4VFe(TeO6)2 (mp-761819) 0.5381 0.056 5
Li4Mn2TeWO12 (mp-768044) 0.4078 0.059 5
Li4V2CrTeO12 (mp-775632) 0.4836 0.103 5
Up to 5 similar elemental, binary, ternary, quaternary, etc. structures displayed (dissimilarity threshold 0.75). Ehull: energy above hull per atom [eV].

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.

Text computed by synthesisproject.org.

Calculation Summary

Elasticity

Methodology

Structure Optimization

Run Type
GGA+U
Energy Cutoff
520 eV
# of K-points
None
U Values
Mn: 3.9 eV
Pseudopotentials
VASP PAW: Mn_pv O
Final Energy/Atom
-7.5593 eV
Corrected Energy
-692.2431 eV
-692.2431 eV = -604.7460 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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ICSD IDs
  • 180890
  • 180891
  • 9091
  • 159865
  • 187263
  • 61271
  • 290637
  • 643194
  • 43464
  • 76087
  • 52348
  • 9090
  • 24342
Submitted by
User remarks:
  • High pressure experimental phase
  • Dimanganese trioxide

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)