material

MnCoO4

ID:

mp-761556

DOI:

10.17188/1292081


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
-1.408 eV

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

Energy Above Hull / Atom
0.066 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
CoO2 + MnO2
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
Cmmm [65]
Hall
-C 2 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]
ZrO2 (mp-2858) <0 0 1> <1 1 0> 0.012 330.2
LaF3 (mp-905) <1 1 0> <1 1 0> 0.016 279.4
Ge3(BiO3)4 (mp-23560) <1 1 0> <0 1 0> 0.022 160.9
Mg (mp-153) <1 1 1> <0 0 1> 0.022 151.7
Te2Mo (mp-602) <1 1 1> <0 0 1> 0.023 189.6
GaSb (mp-1156) <1 1 1> <0 1 0> 0.031 268.2
CdSe (mp-2691) <1 1 1> <0 1 0> 0.033 268.2
GaP (mp-2490) <1 0 0> <0 0 1> 0.034 151.7
CaF2 (mp-2741) <1 0 0> <0 0 1> 0.034 151.7
PbSe (mp-2201) <1 1 1> <0 1 0> 0.036 268.2
ZrO2 (mp-2858) <1 0 0> <1 1 1> 0.040 228.2
NdGaO3 (mp-3196) <1 1 0> <0 0 1> 0.040 303.4
GaN (mp-804) <1 1 1> <0 0 1> 0.042 151.7
InAs (mp-20305) <1 1 0> <0 1 0> 0.050 53.6
InAs (mp-20305) <1 0 0> <0 0 1> 0.055 37.9
BN (mp-984) <1 1 1> <1 1 1> 0.058 136.9
ZnTe (mp-2176) <1 1 0> <0 1 0> 0.060 53.6
MgF2 (mp-1249) <1 0 1> <1 1 1> 0.062 319.5
MoS2 (mp-1434) <0 0 1> <1 1 0> 0.062 228.6
WS2 (mp-224) <0 0 1> <1 1 0> 0.062 228.6
ZnTe (mp-2176) <1 0 0> <0 0 1> 0.063 37.9
CaCO3 (mp-3953) <1 1 0> <0 0 1> 0.069 151.7
SiC (mp-11714) <1 0 0> <0 1 0> 0.072 125.2
C (mp-66) <1 1 1> <1 1 0> 0.075 177.8
Te2Mo (mp-602) <1 1 0> <0 0 1> 0.077 189.6
SiC (mp-7631) <1 0 1> <0 0 1> 0.078 189.6
Ni (mp-23) <1 0 0> <1 1 1> 0.082 182.6
CaCO3 (mp-3953) <0 0 1> <1 1 0> 0.084 177.8
SiO2 (mp-6930) <1 1 1> <0 0 1> 0.085 265.5
SiC (mp-8062) <1 0 0> <0 0 1> 0.090 37.9
SiC (mp-8062) <1 1 0> <0 1 0> 0.095 53.6
MgAl2O4 (mp-3536) <1 1 0> <0 1 0> 0.096 286.1
YAlO3 (mp-3792) <1 1 1> <0 1 1> 0.101 125.8
SiC (mp-7631) <1 1 0> <0 1 0> 0.102 160.9
LiGaO2 (mp-5854) <1 0 1> <0 0 1> 0.109 227.5
ZnTe (mp-2176) <1 1 1> <0 1 0> 0.110 268.2
LiF (mp-1138) <1 1 0> <0 1 0> 0.110 71.5
TbScO3 (mp-31119) <0 1 1> <1 1 1> 0.112 319.5
GdScO3 (mp-5690) <0 0 1> <0 1 0> 0.112 286.1
Ga2O3 (mp-886) <0 1 0> <0 1 0> 0.115 71.5
TbScO3 (mp-31119) <0 0 1> <0 1 0> 0.118 286.1
SiC (mp-8062) <1 1 1> <0 1 0> 0.122 196.7
NdGaO3 (mp-3196) <1 1 1> <1 1 0> 0.122 203.2
YAlO3 (mp-3792) <0 0 1> <1 1 1> 0.122 228.2
InAs (mp-20305) <1 1 1> <0 1 0> 0.126 268.2
NdGaO3 (mp-3196) <0 1 1> <1 1 1> 0.128 319.5
CdS (mp-672) <1 1 0> <0 1 0> 0.133 196.7
YAlO3 (mp-3792) <1 0 0> <0 1 0> 0.139 160.9
MgAl2O4 (mp-3536) <1 0 0> <1 1 0> 0.141 203.2
GdScO3 (mp-5690) <1 0 1> <0 1 0> 0.155 286.1
Up to 50 entries displayed.
minimal coincident interface area.

Elasticity

Reference for tensor and properties:
Stiffness Tensor Cij (GPa)
378 37 103 0 0 0
37 279 145 0 0 0
103 145 357 0 0 0
0 0 0 111 0 0
0 0 0 0 68 0
0 0 0 0 0 38
Compliance Tensor Sij (10-12Pa-1)
2.9 0.1 -0.9 0 0 0
0.1 4.5 -1.9 0 0 0
-0.9 -1.9 3.8 0 0 0
0 0 0 9 0 0
0 0 0 0 14.7 0
0 0 0 0 0 26.6
Shear Modulus GV
92 GPa
Bulk Modulus KV
176 GPa
Shear Modulus GR
73 GPa
Bulk Modulus KR
169 GPa
Shear Modulus GVRH
82 GPa
Bulk Modulus KVRH
173 GPa
Elastic Anisotropy
1.36
Poisson's Ratio
0.29

Calculation Summary

Elasticity

Methodology

Structure Optimization

Run Type
GGA+U
Energy Cutoff
520 eV
# of K-points
66
U Values
Mn: 3.9 eV
Co: 3.32 eV
Pseudopotentials
VASP PAW: Mn_pv Co O
Final Energy/Atom
-6.3496 eV
Corrected Energy
-44.4618 eV
-44.4618 eV = -38.0978 eV (uncorrected energy) - 3.5549 eV (MP Advanced Correction) - 2.8092 eV (MP Anion Correction)

Detailed input parameters and outputs for all calculations


Show JSON History Show BibTex Citation Download BibTex Citation
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)