material

Mn3O4

ID:

mp-25696

DOI:

10.17188/1200910

Warnings: [?]
  1. Large change in a lattice parameter during relaxation.
  2. Large change in volume during relaxation.

Tags: High pressure experimental phase Manganese oxide (3/4) - beta Hausmannite Manganese dimanganese(III) oxide

Material Details

Final Magnetic Moment
13.000 μB

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

Magnetic Ordering
FM
Formation Energy / Atom
-2.009 eV

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

Energy Above Hull / Atom
0.054 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
5.09 g/cm3

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

Decomposes To
Mn3O4
Band Gap
0.521 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
Pbcm [57]
Hall
-P 2c 2b
Point Group
mmm
Crystal System
orthorhombic

Electronic Structure

Band Structure
Density of States
Warning! Semi-local DFT tends to severely underestimate bandgaps. Please see the wiki for more info.

sign indicates spin ↑ ↓

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.

Apply Gaussian smoothing:

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:
No elastic tensor calculated for this material, so elastic energies not avaialable. Sorting by MCIA instead.
substrate material substrate orientation film orientation MCIA [Å2]
AlN (mp-661) <0 0 1> <0 0 1> 149.5
AlN (mp-661) <1 0 0> <0 1 0> 30.8
AlN (mp-661) <1 0 1> <0 0 1> 209.3
AlN (mp-661) <1 1 0> <0 0 1> 209.3
AlN (mp-661) <1 1 1> <0 0 1> 329.0
CeO2 (mp-20194) <1 1 0> <0 1 0> 338.3
GaAs (mp-2534) <1 0 0> <0 1 0> 338.3
BaF2 (mp-1029) <1 0 0> <0 1 1> 343.2
GaN (mp-804) <0 0 1> <0 0 1> 329.0
GaN (mp-804) <1 0 0> <1 0 1> 102.2
GaN (mp-804) <1 0 1> <0 1 0> 246.1
GaN (mp-804) <1 1 1> <0 1 1> 214.5
SiO2 (mp-6930) <1 0 0> <0 0 1> 209.3
SiO2 (mp-6930) <1 0 1> <0 1 1> 214.5
SiO2 (mp-6930) <1 1 0> <0 0 1> 329.0
DyScO3 (mp-31120) <0 0 1> <0 0 1> 358.9
DyScO3 (mp-31120) <0 1 1> <0 0 1> 209.3
DyScO3 (mp-31120) <1 0 1> <0 0 1> 329.0
DyScO3 (mp-31120) <1 1 1> <1 0 1> 204.4
InAs (mp-20305) <1 0 0> <0 1 0> 184.5
ZnSe (mp-1190) <1 0 0> <0 1 0> 338.3
KTaO3 (mp-3614) <1 0 0> <0 1 0> 246.1
KTaO3 (mp-3614) <1 1 0> <1 0 1> 204.4
KTaO3 (mp-3614) <1 1 1> <0 0 1> 329.0
CdS (mp-672) <1 0 0> <0 1 0> 246.1
CdS (mp-672) <1 0 1> <0 1 0> 307.6
CdS (mp-672) <1 1 0> <0 1 1> 300.3
CdS (mp-672) <1 1 1> <0 1 1> 300.3
LiF (mp-1138) <1 0 0> <0 1 0> 246.1
LiF (mp-1138) <1 1 0> <0 0 1> 209.3
LiF (mp-1138) <1 1 1> <1 0 0> 293.2
Te2W (mp-22693) <1 0 0> <0 0 1> 299.1
Te2W (mp-22693) <0 0 1> <0 0 1> 329.0
Te2W (mp-22693) <0 1 0> <0 1 1> 214.5
YVO4 (mp-19133) <0 0 1> <1 1 0> 102.5
YVO4 (mp-19133) <1 0 1> <0 0 1> 209.3
YVO4 (mp-19133) <1 1 0> <1 0 0> 195.5
Te2Mo (mp-602) <0 0 1> <0 0 1> 119.6
Ag (mp-124) <1 1 0> <0 1 0> 215.3
Ag (mp-124) <1 1 1> <1 0 0> 293.2
Te2Mo (mp-602) <1 0 0> <0 1 1> 214.5
Ag (mp-124) <1 0 0> <0 0 1> 209.3
GaSe (mp-1943) <0 0 1> <0 1 0> 153.8
Bi2Te3 (mp-34202) <0 0 1> <0 0 1> 269.2
GaSe (mp-1943) <1 0 0> <0 0 1> 209.3
BN (mp-984) <1 0 1> <0 1 0> 276.8
BN (mp-984) <1 1 0> <0 1 0> 276.8
BN (mp-984) <0 0 1> <0 0 1> 209.3
BN (mp-984) <1 0 0> <0 1 0> 153.8
BN (mp-984) <1 1 1> <0 0 1> 209.3
Up to 50 entries displayed.
minimal coincident interface area.

Elasticity

Reference for tensor and properties:
Stiffness Tensor Cij (GPa)
290 105 71 0 0 0
105 255 63 0 0 0
71 63 238 0 0 0
0 0 0 43 0 0
0 0 0 0 26 0
0 0 0 0 0 84
Compliance Tensor Sij (10-12Pa-1)
4.2 -1.5 -0.9 0 0 0
-1.5 4.7 -0.8 0 0 0
-0.9 -0.8 4.7 0 0 0
0 0 0 23.4 0 0
0 0 0 0 38 0
0 0 0 0 0 12
Shear Modulus GV
67 GPa
Bulk Modulus KV
140 GPa
Shear Modulus GR
52 GPa
Bulk Modulus KR
138 GPa
Shear Modulus GVRH
60 GPa
Bulk Modulus KVRH
139 GPa
Elastic Anisotropy
1.42
Poisson's Ratio
0.31

Similar Structures beta feature

Explanation of dissimilarity measure: Documentation.
material dissimilarity Ehull # of elements
CaMn2O4 (mp-18844) 0.4152 0.000 3
Mn2ZnO4 (mvc-6503) 0.1251 0.116 3
MgMn2O4 (mvc-6921) 0.1734 0.059 3
Mg(NiO2)2 (mvc-6963) 0.1466 0.056 3
CaMn2O4 (mvc-10878) 0.4199 0.000 3
HoMgMn2O6 (mvc-10195) 0.6850 0.076 4
HoZn(CoO3)2 (mvc-10230) 0.6895 0.124 4
HoMg(NiO3)2 (mvc-10217) 0.6635 0.075 4
HoMg(CoO3)2 (mvc-10209) 0.6778 0.101 4
HoZn(NiO3)2 (mvc-10247) 0.6763 0.115 4
Fe3O4 (mp-715275) 0.6108 0.067 2
Fe3O4 (mp-18731) 0.6534 0.092 2
Al2O3 (mp-642363) 0.6246 0.279 2
Cr3C2 (mp-570112) 0.5659 0.030 2
Mn3O4 (mp-715570) 0.1862 0.054 2
CaDyMnSnO6 (mp-706325) 0.7323 0.053 5
CaSmMnSnO6 (mp-698702) 0.7401 0.047 5
La7SmMnFe7O20 (mp-1099902) 0.7420 0.074 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

Yolkshell-structured ZnO, Mn3O4, and ZnxMn1-xOy powders with various molar ratios of the Zn and Mn components were directly prepared by one-pot spray pyrolysis. FigureS1 (see the Supporting Informat [...]
Films were obtained on the commercial microscope glass slides and Si(100) substrates. Before deposition, the substrates were degreased by ultrasonic treatment in toluene, acetone and ethanol in turn [...]
chef hat mixing beaker

Explore more synthesis descriptions for materials of composition Mn3O4.

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
-7.6330 eV
Corrected Energy
-245.1303 eV
-245.1303 eV = -213.7235 eV (uncorrected energy) - 20.1702 eV (MP Advanced Correction) - 11.2366 eV (MP Anion Correction)

Detailed input parameters and outputs for all calculations


Show JSON History Show BibTex Citation Download BibTex Citation
ICSD IDs
  • 97867
  • 30005
  • 40110
Submitted by
User remarks:
  • High pressure experimental phase
  • Hausmannite
  • Manganese 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)