material

Mn(FeO2)2

ID:

mp-18750

DOI:

10.17188/1193432


Tags: Manganese diiron oxide Manganese diiron(III) oxide

Material Details

Final Magnetic Moment
5.000 μB

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

Magnetic Ordering
FiM
Formation Energy / Atom
-1.836 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
4.77 g/cm3

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

Decomposes To
Stable
Band Gap
1.220 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
Fd3m [227]
Hall
F 4d 2 3 1d
Point Group
m3m
Crystal System
cubic

Electronic Structure

Topological data for ICSD ID 170910 from Topological Materials Database
Topological Classification
SM*
Subclassification
ESFD
Crossing Type
Point
* Semimetal
Enforced Semimetal with Fermi point Degeneracy

Band Structure and Density of States

Warning! Semi-local DFT tends to severely underestimate bandgaps. Please see the wiki for more info.

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
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FWHM: 0 eV

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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]
GaP (mp-2490) <1 0 0> <1 0 0> 0.009 151.0
LiF (mp-1138) <1 0 0> <1 0 0> 0.025 151.0
Te2Mo (mp-602) <0 0 1> <1 1 1> 0.026 130.8
LiF (mp-1138) <1 1 0> <1 1 0> 0.027 213.6
CaCO3 (mp-3953) <1 1 0> <1 0 0> 0.028 151.0
CaF2 (mp-2741) <1 0 0> <1 0 0> 0.034 151.0
TeO2 (mp-2125) <1 0 0> <1 1 0> 0.050 213.6
Si (mp-149) <1 0 0> <1 0 0> 0.061 151.0
CeO2 (mp-20194) <1 0 0> <1 0 0> 0.067 151.0
Ge (mp-32) <1 0 0> <1 0 0> 0.068 302.1
InAs (mp-20305) <1 0 0> <1 0 0> 0.090 75.5
InAs (mp-20305) <1 1 0> <1 1 0> 0.096 106.8
NdGaO3 (mp-3196) <1 1 0> <1 0 0> 0.104 302.1
ZnTe (mp-2176) <1 0 0> <1 0 0> 0.108 75.5
ZnTe (mp-2176) <1 1 0> <1 1 0> 0.114 106.8
GaAs (mp-2534) <1 0 0> <1 0 0> 0.137 302.1
SiC (mp-8062) <1 0 0> <1 0 0> 0.160 75.5
SiC (mp-8062) <1 1 0> <1 1 0> 0.169 106.8
SiC (mp-8062) <1 1 1> <1 1 1> 0.173 130.8
SiO2 (mp-6930) <1 1 1> <1 1 0> 0.190 106.8
ZnSe (mp-1190) <1 0 0> <1 0 0> 0.191 302.1
Cu (mp-30) <1 1 1> <1 0 0> 0.209 226.5
MgO (mp-1265) <1 0 0> <1 0 0> 0.242 302.1
Fe2O3 (mp-24972) <0 0 1> <1 0 0> 0.272 226.5
CdSe (mp-2691) <1 0 0> <1 0 0> 0.311 75.5
CsI (mp-614603) <1 0 0> <1 0 0> 0.315 302.1
CdSe (mp-2691) <1 1 0> <1 1 0> 0.329 106.8
Au (mp-81) <1 0 0> <1 1 1> 0.353 261.6
GaSb (mp-1156) <1 0 0> <1 0 0> 0.371 75.5
Ag (mp-124) <1 0 0> <1 1 1> 0.377 261.6
TeO2 (mp-2125) <1 1 0> <1 0 0> 0.384 302.1
GaSb (mp-1156) <1 1 0> <1 1 0> 0.393 106.8
SrTiO3 (mp-4651) <0 0 1> <1 0 0> 0.432 151.0
LaF3 (mp-905) <0 0 1> <1 0 0> 0.441 226.5
PbSe (mp-2201) <1 0 0> <1 0 0> 0.453 75.5
PbSe (mp-2201) <1 1 0> <1 1 0> 0.480 106.8
BaTiO3 (mp-5986) <1 1 0> <1 1 0> 0.540 213.6
TiO2 (mp-2657) <1 1 1> <1 0 0> 0.564 226.5
SrTiO3 (mp-4651) <1 1 0> <1 0 0> 0.590 302.1
Ga2O3 (mp-886) <1 1 0> <1 1 0> 0.620 213.6
NaCl (mp-22862) <1 0 0> <1 0 0> 0.754 302.1
Fe3O4 (mp-19306) <1 0 0> <1 0 0> 0.796 75.5
BaTiO3 (mp-5986) <1 0 0> <1 0 0> 0.812 151.0
Fe3O4 (mp-19306) <1 1 0> <1 1 0> 0.842 106.8
Fe3O4 (mp-19306) <1 1 1> <1 1 1> 0.858 130.8
Y3Fe5O12 (mp-19648) <1 0 0> <1 0 0> 1.239 151.0
BaF2 (mp-1029) <1 0 0> <1 0 0> 1.297 75.5
BaF2 (mp-1029) <1 1 0> <1 1 0> 1.373 106.8
DyScO3 (mp-31120) <1 1 0> <1 0 0> 1.442 302.1
LiGaO2 (mp-5854) <0 1 1> <1 0 0> 1.488 226.5
Up to 50 entries displayed.
minimal coincident interface area.

Elasticity

Reference for tensor and properties:
Stiffness Tensor Cij (GPa)
209 132 132 0 0 0
132 209 132 0 0 0
132 132 209 0 0 0
0 0 0 78 0 0
0 0 0 0 78 0
0 0 0 0 0 78
Compliance Tensor Sij (10-12Pa-1)
9.4 -3.6 -3.6 0 0 0
-3.6 9.4 -3.6 0 0 0
-3.6 -3.6 9.4 0 0 0
0 0 0 12.7 0 0
0 0 0 0 12.7 0
0 0 0 0 0 12.7
Shear Modulus GV
62 GPa
Bulk Modulus KV
158 GPa
Shear Modulus GR
55 GPa
Bulk Modulus KR
158 GPa
Shear Modulus GVRH
59 GPa
Bulk Modulus KVRH
158 GPa
Elastic Anisotropy
0.63
Poisson's Ratio
0.33

Similar Structures beta feature

Explanation of dissimilarity measure: Documentation.
material dissimilarity Ehull # of elements
Mg(CrS2)2 (mvc-91) 0.0213 0.000 3
Zn5Co19O32 (mp-861852) 0.0202 0.000 3
Mg5Co19O32 (mp-767791) 0.0206 0.000 3
Li(NiO2)2 (mp-632491) 0.0201 0.032 3
Li(CoO2)2 (mp-25471) 0.0200 0.052 3
Li2Ti3CrO8 (mp-775616) 0.0955 0.001 4
Li2TiCr3O8 (mp-868821) 0.1124 0.031 4
LiCrNiO4 (mp-770245) 0.0770 0.103 4
LiCoNiO4 (mp-776511) 0.1109 0.000 4
Li2MnFe3O8 (mp-775094) 0.1099 0.096 4
Co3O4 (mp-559191) 0.0066 0.010 2
In3S4 (mp-556597) 0.2381 0.042 2
Co3O4 (mp-18748) 0.0982 0.010 2
Ni3S4 (mp-1050) 0.2518 0.000 2
Sn3N4 (mp-16031) 0.2580 0.013 2
Li4Cr2Fe3Co3O16 (mp-775698) 0.4511 0.894 5
Li14Mn22Cr3Cu3O56 (mp-735790) 0.4046 0.019 5
Li4Ti3Mn3(NiO8)2 (mp-770507) 0.4596 0.061 5
Li4Mn3Cr3(CuO8)2 (mp-765456) 0.4251 0.080 5
Li4Cr3Cu3(SbO8)2 (mp-783908) 0.4566 0.040 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

MnFe2O4 nanoparticles were prepared by a modified co-precipitation chemical technique[15]. The MnFe2O4 nanopowders were formed by dissolving 0.1M of FeCl36H2O (99%, Merck) with 0.05M of MnCl24H2 [...]
First, particles of MnFe2O4 were synthesized by coprecipitation of MnII and FeIII (Mn2+/Fe3+=0.5) in ethylene glycol. Staring materials of MnCl24H2O (0.50g, 2.5mmol) and FeCl36H2O (1.35g, 5mmo [...]
chef hat mixing beaker

Explore more synthesis descriptions for materials of composition Mn(FeO2)2.

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
Fe: 5.3 eV
Pseudopotentials
VASP PAW: Mn_pv Fe_pv O
Final Energy/Atom
-7.1170 eV
Corrected Energy
-117.4934 eV
Uncorrected energy = -99.6374 eV Composition-based energy adjustment (-0.687 eV/atom x 8.0 atoms) = -5.4960 eV Composition-based energy adjustment (-1.668 eV/atom x 2.0 atoms) = -3.3360 eV Composition-based energy adjustment (-2.256 eV/atom x 4.0 atoms) = -9.0240 eV Corrected energy = -117.4934 eV

Detailed input parameters and outputs for all calculations


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ICSD IDs
  • 24497
  • 170910
Submitted by
User remarks:
  • Manganese diiron(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)