material

Mn3O4

ID:

mp-18759

DOI:

10.17188/1183671


Tags: Dimanganese(III) manganese oxide Manganese(II) manganese(III) oxide (1/2/4) Hausmannite Manganese dimanganese(III) oxide

Material Details

Final Magnetic Moment
-2.000 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
-2.063 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
4.59 g/cm3

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

Decomposes To
Stable
Band Gap
0.693 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
I41/amd [141]
Hall
I 4bw 2bw 1bw
Point Group
4/mmm
Crystal System
tetragonal

Band Structure

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

sign indicates spin ↑ ↓

  • 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:
substrate material substrate orientation film orientation elastic energy [meV] MCIA [Å2]
SiC (mp-8062) <1 0 0> <0 0 1> 0.000 172.6
TePb (mp-19717) <1 0 0> <0 0 1> 0.000 172.6
LaF3 (mp-905) <0 0 1> <1 1 0> 0.000 318.6
PbSe (mp-2201) <1 0 0> <0 0 1> 0.001 310.7
Ag (mp-124) <1 0 0> <0 0 1> 0.005 34.5
TiO2 (mp-2657) <0 0 1> <0 0 1> 0.005 172.6
SrTiO3 (mp-4651) <1 1 0> <0 0 1> 0.006 310.7
Al2O3 (mp-1143) <0 0 1> <1 1 0> 0.008 79.7
ZrO2 (mp-2858) <0 0 1> <0 0 1> 0.009 138.1
GaSb (mp-1156) <1 0 0> <0 0 1> 0.010 310.7
CdWO4 (mp-19387) <0 1 0> <1 0 1> 0.010 132.1
Ga2O3 (mp-886) <1 0 0> <1 0 1> 0.020 198.2
CsI (mp-614603) <1 0 0> <0 0 1> 0.020 310.7
CdSe (mp-2691) <1 0 0> <0 0 1> 0.021 310.7
AlN (mp-661) <0 0 1> <1 1 0> 0.022 239.0
AlN (mp-661) <1 0 0> <1 0 0> 0.033 281.6
GaN (mp-804) <1 1 1> <0 0 1> 0.035 276.1
Au (mp-81) <1 1 1> <0 0 1> 0.037 241.6
Au (mp-81) <1 0 0> <0 0 1> 0.039 34.5
CaF2 (mp-2741) <1 0 0> <0 0 1> 0.041 276.1
Bi2Se3 (mp-541837) <0 0 1> <0 0 1> 0.042 241.6
MgO (mp-1265) <1 0 0> <0 0 1> 0.043 310.7
CdS (mp-672) <1 0 0> <0 0 1> 0.051 172.6
LiAlO2 (mp-3427) <0 0 1> <0 0 1> 0.052 138.1
Ga2O3 (mp-886) <0 1 0> <1 0 0> 0.054 281.6
AlN (mp-661) <1 1 1> <1 0 1> 0.054 198.2
Ni (mp-23) <1 0 0> <0 0 1> 0.055 310.7
NdGaO3 (mp-3196) <0 0 1> <0 0 1> 0.060 276.1
SrTiO3 (mp-4651) <0 0 1> <0 0 1> 0.063 276.1
Ag (mp-124) <1 1 1> <0 0 1> 0.065 241.6
CsI (mp-614603) <1 1 0> <1 0 1> 0.072 264.2
CdS (mp-672) <1 0 1> <1 1 1> 0.077 260.4
Mg (mp-153) <1 0 1> <1 0 1> 0.077 132.1
LiGaO2 (mp-5854) <1 0 0> <1 1 0> 0.080 318.6
NdGaO3 (mp-3196) <0 1 1> <1 1 0> 0.081 159.3
GaP (mp-2490) <1 0 0> <0 0 1> 0.083 276.1
Ga2O3 (mp-886) <1 0 -1> <0 0 1> 0.087 310.7
MgF2 (mp-1249) <1 0 0> <0 0 1> 0.089 172.6
NdGaO3 (mp-3196) <1 0 1> <1 1 0> 0.093 159.3
SrTiO3 (mp-4651) <1 0 1> <1 1 0> 0.093 159.3
ZnO (mp-2133) <0 0 1> <0 0 1> 0.096 345.2
GaN (mp-804) <1 0 1> <1 0 1> 0.102 132.1
Ag (mp-124) <1 1 0> <1 0 0> 0.106 169.0
C (mp-48) <1 0 0> <0 0 1> 0.111 310.7
YAlO3 (mp-3792) <1 1 0> <0 0 1> 0.111 276.1
BaTiO3 (mp-5986) <0 0 1> <0 0 1> 0.116 276.1
Mg (mp-153) <1 1 1> <0 0 1> 0.120 276.1
AlN (mp-661) <1 0 1> <1 0 1> 0.120 264.2
BaTiO3 (mp-5986) <1 1 0> <1 1 0> 0.125 239.0
ZrO2 (mp-2858) <0 1 0> <1 0 1> 0.126 198.2
Up to 50 entries displayed.
minimal coincident interface area.

Elasticity

Reference for tensor and properties:
Stiffness Tensor Cij (GPa)
247 73 95 -0 -0 0
73 247 95 0 -0 -0
95 95 151 0 -0 0
-0 0 0 55 0 -0
-0 -0 -0 0 55 -0
0 -0 0 -0 -0 23
Compliance Tensor Sij (10-12Pa-1)
5.4 -0.4 -3.1 0 0 0
-0.4 5.4 -3.1 0 0 0
-3.1 -3.1 10.5 0 0 0
0 0 0 18.2 0 0
0 0 0 0 18.2 0
0 0 0 0 0 43.1
Shear Modulus GV
52 GPa
Bulk Modulus KV
130 GPa
Shear Modulus GR
43 GPa
Bulk Modulus KR
125 GPa
Shear Modulus GVRH
47 GPa
Bulk Modulus KVRH
127 GPa
Elastic Anisotropy
1.12
Poisson's Ratio
0.33

Dielectric Properties

Reference for tensor and properties: Methodology
Dielectric Tensor εij (electronic contribution)
6.60 -0.43 -0.62
-0.43 6.36 -0.84
-0.62 -0.84 5.70
Dielectric Tensor εij (total)
12.80 -0.12 -0.21
-0.12 12.72 -0.23
-0.21 -0.23 12.54
Polycrystalline dielectric constant εpoly
(electronic contribution)
6.22
Polycrystalline dielectric constant εpoly
(total)
12.69
Refractive Index n
2.49
Potentially ferroelectric?
False

Calculation Summary

Elasticity

Methodology

Structure Optimization

Run Type
GGA+U
Energy Cutoff
520 eV
# of K-points
24
U Values
Mn: 3.9 eV
Pseudopotentials
VASP PAW: Mn_pv O
Final Energy/Atom
-7.6875 eV
Corrected Energy
-123.3278 eV
-123.3278 eV = -107.6244 eV (uncorrected energy) - 10.0851 eV (MP Advanced Correction) - 5.6183 eV (MP Anion Correction)

Detailed input parameters and outputs for all calculations


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ICSD IDs
  • 109250
  • 77478
  • 68174
  • 167411
  • 31094
  • 76088
  • 643198
  • 643199
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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)