material

MnCoO4

ID:

mp-766792

DOI:

10.17188/1297112


Material Details

Final Magnetic Moment
8.000 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
-1.419 eV

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

Energy Above Hull / Atom
0.055 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
4.41 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
1.161 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
Imma [74]
Hall
-I 2b 2
Point Group
mmm
Crystal System
orthorhombic

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%)

Substrates

Reference for minimal coincident interface area (MCIA) and elastic energy:
substrate orientation:
substrate material substrate orientation film orientation elastic energy [meV] MCIA [Å2]
TePb (mp-19717) <1 0 0> <1 1 0> -0.213 328.8
ZnTe (mp-2176) <1 0 0> <1 1 0> -0.199 328.8
InAs (mp-20305) <1 0 0> <1 1 0> -0.191 328.8
YAlO3 (mp-3792) <0 0 1> <1 1 0> -0.174 263.1
KCl (mp-23193) <1 1 0> <0 1 0> -0.156 182.5
GaN (mp-804) <1 1 0> <0 1 0> -0.149 91.2
CsI (mp-614603) <1 1 0> <0 1 0> -0.133 91.2
Ag (mp-124) <1 0 0> <1 0 0> -0.133 142.1
CsI (mp-614603) <1 0 0> <1 0 0> -0.122 189.5
Au (mp-81) <1 0 0> <1 0 0> -0.116 142.1
SrTiO3 (mp-4651) <1 1 1> <1 0 0> -0.104 142.1
NdGaO3 (mp-3196) <1 1 0> <1 0 0> -0.095 189.5
SrTiO3 (mp-4651) <1 1 0> <1 1 0> -0.087 65.8
LiGaO2 (mp-5854) <1 0 1> <1 1 0> -0.084 131.5
ZrO2 (mp-2858) <1 0 0> <1 1 0> -0.080 263.1
Si (mp-149) <1 0 0> <1 1 0> -0.065 263.1
SrTiO3 (mp-4651) <1 0 0> <0 1 0> -0.063 45.6
CeO2 (mp-20194) <1 0 0> <1 1 0> -0.063 263.1
DyScO3 (mp-31120) <1 1 0> <1 1 0> -0.060 65.8
LiAlO2 (mp-3427) <1 1 1> <1 1 0> -0.059 263.1
ZrO2 (mp-2858) <1 0 1> <1 1 0> -0.056 131.5
LiAlO2 (mp-3427) <1 0 1> <1 1 0> -0.054 131.5
ZrO2 (mp-2858) <1 1 0> <0 1 0> -0.054 273.7
Ga2O3 (mp-886) <1 0 0> <1 0 0> -0.052 142.1
BaTiO3 (mp-5986) <0 0 1> <0 1 0> -0.042 228.1
TbScO3 (mp-31119) <1 1 0> <1 1 0> -0.034 65.8
MgAl2O4 (mp-3536) <1 0 0> <1 1 0> -0.033 65.8
CdS (mp-672) <1 0 0> <0 0 1> -0.027 199.1
BaTiO3 (mp-5986) <1 0 0> <0 1 0> -0.011 136.9
Ge (mp-32) <1 1 1> <0 1 0> -0.009 228.1
Ag (mp-124) <1 1 1> <1 0 0> -0.008 236.8
DyScO3 (mp-31120) <0 1 0> <1 1 0> -0.003 131.5
BN (mp-984) <1 1 1> <1 0 0> -0.002 236.8
BaF2 (mp-1029) <1 0 0> <1 1 0> 0.001 328.8
Ga2O3 (mp-886) <0 1 0> <1 0 0> 0.001 142.1
GdScO3 (mp-5690) <1 1 0> <1 1 0> 0.001 65.8
Mg (mp-153) <1 1 0> <0 1 0> 0.003 91.2
Au (mp-81) <1 1 1> <1 0 0> 0.005 236.8
TeO2 (mp-2125) <1 1 0> <1 1 0> 0.008 197.3
GaAs (mp-2534) <1 1 1> <0 1 0> 0.011 228.1
KCl (mp-23193) <1 0 0> <1 1 0> 0.017 328.8
Cu (mp-30) <1 0 0> <1 1 0> 0.017 65.8
TbScO3 (mp-31119) <0 1 0> <1 1 0> 0.018 131.5
YVO4 (mp-19133) <0 0 1> <1 1 0> 0.019 263.1
TeO2 (mp-2125) <1 0 0> <0 1 0> 0.019 136.9
MgF2 (mp-1249) <1 0 1> <0 0 1> 0.020 132.8
BaTiO3 (mp-5986) <1 1 0> <0 0 1> 0.020 165.9
SiC (mp-8062) <1 0 0> <1 1 0> 0.021 328.8
TiO2 (mp-390) <0 0 1> <1 1 0> 0.021 131.5
Ga2O3 (mp-886) <1 1 0> <1 0 1> 0.021 289.2
Up to 50 entries displayed.
minimal coincident interface area.

Elasticity

Reference for tensor and properties:
Stiffness Tensor Cij (GPa)
179 37 33 0 -0 0
37 -46 -68 0 -0 0
33 -68 179 0 0 0
0 0 0 62 0 0
-0 -0 0 0 7 0
0 0 0 0 0 70
Compliance Tensor Sij (10-12Pa-1)
4.8 3.3 0.4 0 0 0
3.3 -11.6 -5 0 0 0
0.4 -5 3.6 0 0 0
0 0 0 16 0 0
0 0 0 0 147.3 0
0 0 0 0 0 14.2
Shear Modulus GV
49 GPa
Bulk Modulus KV
35 GPa
Shear Modulus GR
29 GPa
Bulk Modulus KR
-171 GPa
Shear Modulus GVRH
39 GPa
Bulk Modulus KVRH
-68 GPa
Elastic Anisotropy
2.30
Poisson's Ratio
0.85

Calculation Summary

Elasticity

Methodology

Structure Optimization

Run Type
GGA+U
Energy Cutoff
520 eV
# of K-points
17
U Values
Mn: 3.9 eV
Co: 3.32 eV
Pseudopotentials
VASP PAW: Mn_pv Co O
Final Energy/Atom
-6.3606 eV
Corrected Energy
-89.0549 eV
-89.0549 eV = -76.3269 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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User remarks:
  • supplementary compounds from MIT matgen database

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)