material

MnCoO3

ID:

mp-20641


Tags: Cobalt manganese(IV) oxide

Material Details

Final Magnetic Moment
0.001 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
-1.655 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
5.34 g/cm3

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

Decomposes To
Stable
Band Gap
0.000 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
R3 [148]
Hall
-R 3
Point Group
3
Crystal System
trigonal

Electronic Structure

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.

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]
Bi2Se3 (mp-541837) <0 0 1> <0 0 1> 0.002 197.5
AlN (mp-661) <0 0 1> <0 0 1> 0.003 263.3
BN (mp-984) <1 0 1> <0 0 1> 0.004 241.4
Ge3(BiO3)4 (mp-23560) <1 1 1> <0 0 1> 0.005 197.5
BN (mp-984) <0 0 1> <0 0 1> 0.008 21.9
ZnO (mp-2133) <0 0 1> <0 0 1> 0.009 65.8
InAs (mp-20305) <1 1 1> <0 0 1> 0.019 65.8
SiO2 (mp-6930) <0 0 1> <0 0 1> 0.019 21.9
LiNbO3 (mp-3731) <0 0 1> <0 0 1> 0.025 285.2
TiO2 (mp-2657) <1 0 0> <0 0 1> 0.027 263.3
ZnTe (mp-2176) <1 1 1> <0 0 1> 0.028 65.8
KCl (mp-23193) <1 1 1> <0 0 1> 0.029 285.2
SiC (mp-8062) <1 0 0> <0 0 1> 0.029 153.6
GaSe (mp-1943) <0 0 1> <0 0 1> 0.029 87.8
CaCO3 (mp-3953) <0 0 1> <0 0 1> 0.037 21.9
SiC (mp-11714) <1 0 0> <1 0 0> 0.040 280.0
C (mp-66) <1 1 1> <0 0 1> 0.049 21.9
CdS (mp-672) <0 0 1> <0 0 1> 0.051 197.5
SiO2 (mp-6930) <1 0 1> <1 0 0> 0.057 70.0
MgO (mp-1265) <1 1 1> <0 0 1> 0.064 285.2
MgF2 (mp-1249) <1 0 1> <0 0 1> 0.065 373.0
ZrO2 (mp-2858) <0 1 1> <0 0 1> 0.066 197.5
CaCO3 (mp-3953) <1 1 1> <0 0 1> 0.075 153.6
CaCO3 (mp-3953) <1 0 0> <0 0 1> 0.079 87.8
CeO2 (mp-20194) <1 1 1> <0 0 1> 0.084 153.6
AlN (mp-661) <1 0 1> <0 0 1> 0.086 373.0
BN (mp-984) <1 0 0> <0 0 1> 0.088 153.6
LiTaO3 (mp-3666) <0 0 1> <0 0 1> 0.090 285.2
Si (mp-149) <1 1 1> <0 0 1> 0.091 153.6
TeO2 (mp-2125) <0 0 1> <0 0 1> 0.096 351.1
C (mp-48) <0 0 1> <0 0 1> 0.098 197.5
SiO2 (mp-6930) <1 0 0> <1 0 0> 0.102 140.0
SiO2 (mp-6930) <1 1 0> <1 1 0> 0.102 242.5
AlN (mp-661) <1 0 0> <1 0 0> 0.105 140.0
Al2O3 (mp-1143) <0 0 1> <0 0 1> 0.107 263.3
LiF (mp-1138) <1 1 1> <0 0 1> 0.108 87.8
LiGaO2 (mp-5854) <0 1 0> <1 0 1> 0.114 293.4
ZrO2 (mp-2858) <1 1 0> <1 1 0> 0.121 121.2
ZnO (mp-2133) <1 0 1> <0 0 1> 0.122 373.0
ZnSe (mp-1190) <1 1 0> <1 0 0> 0.139 140.0
GaAs (mp-2534) <1 1 0> <1 0 0> 0.139 140.0
Al (mp-134) <1 0 0> <1 0 0> 0.142 280.0
LiGaO2 (mp-5854) <1 1 1> <1 0 0> 0.148 280.0
LiF (mp-1138) <1 1 0> <0 0 1> 0.150 351.1
Ge (mp-32) <1 1 0> <1 0 0> 0.158 140.0
Ni (mp-23) <1 1 0> <1 0 0> 0.160 70.0
CdSe (mp-2691) <1 1 1> <0 0 1> 0.161 65.8
GaN (mp-804) <1 0 1> <0 0 1> 0.161 285.2
DyScO3 (mp-31120) <1 0 1> <1 0 1> 0.167 220.1
SiC (mp-8062) <1 1 0> <0 0 1> 0.185 109.7
Up to 50 entries displayed.
minimal coincident interface area.

Elasticity

A full elastic tensor has not been calculated for this material. Registered users can view statistical-learning-based predictions of this material's bulk and shear moduli.

Once you have registered you can also "vote" for full calculation of this material's elastic properties.

Similar Structures beta feature

Explanation of dissimilarity measure: Documentation.
material dissimilarity Ehull # of elements
NaMnCl3 (mp-27176) 0.1632 0.007 3
MnCoO3 (mp-557630) 0.1205 0.000 3
MgMnO3 (mp-770618) 0.0871 0.000 3
MgCoO3 (mp-761524) 0.1756 0.066 3
MnNiO3 (mp-19331) 0.1275 0.000 3
Mg2TaWO6 (mvc-5863) 0.2554 0.097 4
Mg2MoWO6 (mvc-5910) 0.2496 0.036 4
Mg2CrWO6 (mvc-5960) 0.2218 0.670 4
InNi2SbO6 (mp-1078367) 0.2424 0.000 4
ScNi2SbO6 (mp-1078244) 0.2357 0.000 4
V2O3 (mp-715514) 0.3630 0.019 2
Sc2O3 (mp-754455) 0.3432 0.086 2
V2O3 (mp-562005) 0.3658 0.009 2
Mn2O3 (mp-542877) 0.3628 0.007 2
V2C (mp-1094023) 0.3472 0.302 2
Li4Fe2TeWO12 (mp-768021) 0.4030 0.085 5
Li4Cr2TeWO12 (mp-775566) 0.5110 0.080 5
Li4Mn2TeWO12 (mp-768044) 0.4600 0.058 5
Li4TiMn(WO6)2 (mp-770980) 0.6451 0.033 5
Li4V2CrTeO12 (mp-775632) 0.6328 0.104 5
Up to 5 similar elemental, binary, ternary, quaternary, etc. structures displayed (dissimilarity threshold 0.75). Ehull: energy above hull per atom [eV].

Calculation Summary

Structure Optimization

Run Type
GGA+U
Energy Cutoff
520 eV
# of K-points
None
U Values
Mn: 3.9 eV
Co: 3.32 eV
Pseudopotentials
VASP PAW: Mn_pv Co O
Final Energy/Atom
-6.8044 eV
Corrected Energy
-78.7778 eV
Uncorrected energy = -68.0438 eV Composition-based energy adjustment (-0.687 eV/atom x 6.0 atoms) = -4.1220 eV Composition-based energy adjustment (-1.668 eV/atom x 2.0 atoms) = -3.3360 eV Composition-based energy adjustment (-1.638 eV/atom x 2.0 atoms) = -3.2760 eV Corrected energy = -78.7778 eV

Detailed input parameters and outputs for all calculations


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ICSD IDs
  • 31854
Submitted by
User remarks:
  • Cobalt manganese(IV) 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)