material

MnCoO4

ID:

mp-771797

DOI:

10.17188/1300850


Material Details

Final Magnetic Moment
8.002 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
-1.449 eV

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

Energy Above Hull / Atom
0.025 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
4.13 g/cm3

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

Decomposes To
CoO2 + MnO2
Band Gap
1.279 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
P21 [4]
Hall
P 2yb
Point Group
2
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 ↑ ↓

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%)

Substrates

Reference for minimal coincident interface area (MCIA) and elastic energy:
substrate orientation:
substrate material substrate orientation film orientation elastic energy [meV] MCIA [Å2]
MgF2 (mp-1249) <0 0 1> <1 0 0> 0.001 197.4
SrTiO3 (mp-4651) <0 0 1> <1 0 0> 0.001 246.8
TbScO3 (mp-31119) <0 0 1> <1 0 1> 0.001 285.7
CsI (mp-614603) <1 0 0> <1 0 0> 0.002 246.8
WS2 (mp-224) <0 0 1> <1 0 1> 0.002 114.3
MoS2 (mp-1434) <0 0 1> <1 0 1> 0.002 114.3
TbScO3 (mp-31119) <1 0 0> <1 0 1> 0.003 228.5
DyScO3 (mp-31120) <1 0 0> <1 0 1> 0.003 228.5
BaF2 (mp-1029) <1 0 0> <1 0 0> 0.004 197.4
SiO2 (mp-6930) <1 1 0> <0 1 1> 0.005 96.5
YAlO3 (mp-3792) <0 1 0> <1 1 0> 0.006 154.3
GaAs (mp-2534) <1 0 0> <1 0 1> 0.006 228.5
ZnSe (mp-1190) <1 0 0> <1 0 1> 0.007 228.5
GdScO3 (mp-5690) <1 0 1> <1 0 1> 0.010 57.1
Mg (mp-153) <0 0 1> <1 0 1> 0.010 114.3
Ni (mp-23) <1 0 0> <1 0 0> 0.010 49.4
CdS (mp-672) <1 0 0> <0 1 1> 0.011 289.4
TeO2 (mp-2125) <1 0 1> <1 0 1> 0.011 228.5
Ge (mp-32) <1 0 0> <1 0 1> 0.011 228.5
TeO2 (mp-2125) <1 0 0> <1 0 1> 0.012 285.7
DyScO3 (mp-31120) <0 0 1> <1 0 1> 0.013 285.7
MgAl2O4 (mp-3536) <1 1 1> <1 0 1> 0.013 114.3
LiF (mp-1138) <1 0 0> <0 0 1> 0.015 115.0
Ni (mp-23) <1 1 0> <1 1 0> 0.015 51.4
GaTe (mp-542812) <1 0 1> <1 1 1> 0.016 294.6
TbScO3 (mp-31119) <1 0 1> <1 0 1> 0.017 57.1
BN (mp-984) <1 1 1> <0 0 1> 0.018 201.2
WS2 (mp-224) <1 0 0> <0 0 1> 0.019 316.1
TbScO3 (mp-31119) <0 1 0> <0 1 1> 0.021 353.7
SrTiO3 (mp-4651) <1 1 0> <1 0 0> 0.022 246.8
NdGaO3 (mp-3196) <1 1 0> <1 0 0> 0.022 246.8
ZrO2 (mp-2858) <0 1 0> <0 1 1> 0.023 192.9
CdWO4 (mp-19387) <1 0 0> <0 1 0> 0.026 187.6
DyScO3 (mp-31120) <0 1 0> <0 1 1> 0.026 353.7
GdScO3 (mp-5690) <1 0 0> <1 0 1> 0.027 228.5
LiF (mp-1138) <1 1 1> <0 1 0> 0.030 28.9
Al2O3 (mp-1143) <0 0 1> <0 1 0> 0.030 259.7
WSe2 (mp-1821) <0 0 1> <0 1 0> 0.031 28.9
MoSe2 (mp-1634) <0 0 1> <0 1 0> 0.031 28.9
Ag (mp-124) <1 1 0> <0 0 1> 0.031 143.7
LiTaO3 (mp-3666) <0 0 1> <0 1 0> 0.032 187.6
ZrO2 (mp-2858) <1 0 -1> <0 1 1> 0.033 289.4
LaF3 (mp-905) <0 0 1> <0 1 0> 0.034 274.2
GaSe (mp-1943) <1 0 1> <0 1 0> 0.036 274.2
LiGaO2 (mp-5854) <1 0 0> <0 1 0> 0.037 245.3
MgF2 (mp-1249) <1 1 0> <0 0 1> 0.038 201.2
DyScO3 (mp-31120) <1 0 1> <1 0 1> 0.038 57.1
MgO (mp-1265) <1 1 1> <0 1 0> 0.039 187.6
Al (mp-134) <1 1 0> <1 0 1> 0.039 114.3
MoSe2 (mp-1634) <1 0 0> <0 0 1> 0.041 201.2
Up to 50 entries displayed.
minimal coincident interface area.

Elasticity

Reference for tensor and properties:
Stiffness Tensor Cij (GPa)
255 28 13 0 -0 0
28 10 18 0 1 0
13 18 197 0 -1 0
0 0 0 0 0 1
-0 1 -1 0 61 0
0 0 0 1 0 2
Compliance Tensor Sij (10-12Pa-1)
5.9 -18.8 1.3 0 0.4 0
-18.8 180.1 -15.1 0 -3.8 0
1.3 -15.1 6.4 0 0.4 0
0 0 0 -1317 0 1150.8
0.4 -3.8 0.4 0 16.4 0
0 0 0 1150.8 0 -345.5
Shear Modulus GV
39 GPa
Bulk Modulus KV
64 GPa
Shear Modulus GR
-4 GPa
Bulk Modulus KR
8 GPa
Shear Modulus GVRH
18 GPa
Bulk Modulus KVRH
36 GPa
Elastic Anisotropy
-50.98
Poisson's Ratio
0.29

Similar Structures beta feature

Explanation of dissimilarity measure: Documentation.
material dissimilarity Ehull # of elements
CaNiWO6 (mvc-14986) 0.4645 0.292 4
LiSmAlF6 (mp-8315) 0.5944 0.248 4
NaLa6OsI12 (mp-569905) 0.5634 0.000 4
LiV3(OF3)2 (mp-766156) 0.5859 0.063 4
Mn3Fe3(SbO8)2 (mp-775891) 0.5978 0.083 4
VO2 (mvc-12126) 0.3103 0.159 2
VO2 (mvc-11624) 0.2832 0.163 2
CoO2 (mvc-11583) 0.2951 0.061 2
VO2 (mp-25622) 0.3046 0.255 2
CoO2 (mp-849598) 0.2851 0.018 2
Co2SbO6 (mp-868389) 0.1331 0.091 3
Mn2NiO6 (mp-25569) 0.0778 0.069 3
Mn(CoO3)2 (mp-765885) 0.1318 0.027 3
FeCo5O12 (mp-771994) 0.1113 0.068 3
Mn5FeO12 (mp-773300) 0.1323 0.057 3
Up to 5 similar elemental, binary, ternary, quaternary, etc. structures displayed (dissimilarity threshold 0.75). Ehull: energy above hull per atom [eV].

Calculation Summary

Elasticity

Methodology

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
-6.3899 eV
Corrected Energy
-89.4067 eV
-89.4067 eV = -76.6787 eV (uncorrected energy) - 7.1097 eV (MP Advanced Correction) - 5.6183 eV (MP Anion Correction)

Detailed input parameters and outputs for all calculations


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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)