material

Mn5O8

ID:

mp-18922

DOI:

10.17188/1193660


Tags: Manganese oxide (5/8)

Material Details

Final Magnetic Moment
19.000 μB

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

Magnetic Ordering
Unknown
Formation Energy / Atom
-1.970 eV

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

Energy Above Hull / Atom
0.007 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
4.63 g/cm3

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

Decomposes To
Mn2O3 + MnO2
Band Gap
0.530 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
C2/m [12]
Hall
-C 2y
Point Group
2/m
Crystal System
monoclinic

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]
Ga2O3 (mp-886) <1 1 0> <1 0 0> 0.021 145.9
Ni (mp-23) <1 1 0> <1 0 0> 0.021 87.5
MgF2 (mp-1249) <1 0 1> <0 1 0> 0.023 344.8
GaN (mp-804) <1 0 0> <0 1 1> 0.023 236.3
WSe2 (mp-1821) <1 0 1> <1 1 -1> 0.026 153.2
LiTaO3 (mp-3666) <1 0 1> <0 0 1> 0.034 307.3
BN (mp-984) <1 1 0> <1 0 0> 0.040 233.4
Au (mp-81) <1 1 0> <0 0 1> 0.040 122.9
Ag (mp-124) <1 1 0> <0 0 1> 0.046 122.9
LiGaO2 (mp-5854) <0 1 0> <1 1 0> 0.048 229.0
SiC (mp-11714) <1 1 1> <1 1 1> 0.051 272.3
SiC (mp-11714) <0 0 1> <1 0 0> 0.056 321.0
GaSe (mp-1943) <0 0 1> <1 0 -1> 0.060 176.0
SiC (mp-7631) <0 0 1> <1 0 0> 0.061 321.0
Ga2O3 (mp-886) <1 0 0> <1 0 0> 0.062 145.9
ZrO2 (mp-2858) <0 1 1> <1 1 1> 0.065 272.3
AlN (mp-661) <1 0 0> <1 1 0> 0.066 171.7
LiGaO2 (mp-5854) <1 0 0> <1 0 0> 0.069 321.0
SiC (mp-11714) <1 0 1> <1 0 1> 0.081 228.7
BN (mp-984) <0 0 1> <1 0 0> 0.108 87.5
WS2 (mp-224) <1 0 1> <1 0 0> 0.112 233.4
SiO2 (mp-6930) <0 0 1> <1 0 0> 0.112 87.5
GaN (mp-804) <1 0 1> <0 0 1> 0.125 245.8
AlN (mp-661) <1 0 1> <0 0 1> 0.145 122.9
SiC (mp-11714) <1 0 0> <0 1 0> 0.149 344.8
ZnO (mp-2133) <0 0 1> <0 1 0> 0.150 147.8
InAs (mp-20305) <1 1 1> <1 0 0> 0.152 262.6
C (mp-48) <1 1 0> <0 1 1> 0.160 236.3
YAlO3 (mp-3792) <0 0 1> <1 1 -1> 0.163 306.4
C (mp-48) <1 0 0> <0 1 0> 0.163 344.8
ZnTe (mp-2176) <1 1 1> <1 0 0> 0.164 262.6
CaCO3 (mp-3953) <0 0 1> <1 0 0> 0.176 87.5
C (mp-66) <1 1 1> <1 0 0> 0.192 87.5
Ni (mp-23) <1 0 0> <1 0 0> 0.195 145.9
MgO (mp-1265) <1 0 0> <1 0 0> 0.196 321.0
LiF (mp-1138) <1 1 1> <1 0 -1> 0.201 58.7
Au (mp-81) <1 0 0> <1 0 -1> 0.208 176.0
Mg (mp-153) <1 1 1> <0 1 0> 0.210 246.3
InP (mp-20351) <1 0 0> <1 0 0> 0.213 175.1
TiO2 (mp-2657) <1 1 1> <1 0 1> 0.214 228.7
WSe2 (mp-1821) <1 1 0> <1 0 0> 0.223 87.5
Te2W (mp-22693) <0 0 1> <1 1 -1> 0.235 153.2
WSe2 (mp-1821) <1 1 1> <1 0 -1> 0.236 176.0
YAlO3 (mp-3792) <0 1 0> <0 0 1> 0.247 307.3
C (mp-66) <1 0 0> <1 0 0> 0.252 204.2
CdS (mp-672) <1 1 1> <0 0 1> 0.259 307.3
Ag (mp-124) <1 0 0> <1 0 -1> 0.272 176.0
LiF (mp-1138) <1 0 0> <1 0 0> 0.276 204.2
ZnO (mp-2133) <1 0 0> <0 0 1> 0.277 307.3
YAlO3 (mp-3792) <1 0 0> <1 1 0> 0.284 286.2
Up to 50 entries displayed.
minimal coincident interface area.

Elasticity

Reference for tensor and properties:
Stiffness Tensor Cij (GPa)
225 74 84 0 -15 0
74 257 96 0 1 0
84 96 256 0 -13 0
0 0 0 79 0 8
-15 1 -13 0 29 0
0 0 0 8 0 29
Compliance Tensor Sij (10-12Pa-1)
5.4 -1.1 -1.3 0 2.4 0
-1.1 4.8 -1.5 0 -1.4 0
-1.3 -1.5 5 0 1.6 0
0 0 0 12.9 0 -3.4
2.4 -1.4 1.6 0 36.7 0
0 0 0 -3.4 0 35
Shear Modulus GV
60 GPa
Bulk Modulus KV
139 GPa
Shear Modulus GR
45 GPa
Bulk Modulus KR
134 GPa
Shear Modulus GVRH
53 GPa
Bulk Modulus KVRH
136 GPa
Elastic Anisotropy
1.61
Poisson's Ratio
0.33

Calculation Summary

Elasticity

Methodology

Structure Optimization

Run Type
GGA+U
Energy Cutoff
520 eV
# of K-points
108
U Values
Mn: 3.9 eV
Pseudopotentials
VASP PAW: O Mn_pv
Final Energy/Atom
-7.4513 eV
Corrected Energy
-110.8888 eV
-110.8888 eV = -96.8663 eV (uncorrected energy) - 8.4043 eV (MP Advanced Correction) - 5.6183 eV (MP Anion Correction)

Detailed input parameters and outputs for all calculations


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ICSD IDs
  • 16956

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)