material

FeCo3O8

ID:

mp-765922

DOI:

10.17188/1296423


Material Details

Final Magnetic Moment
7.000 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
-1.159 eV

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

Energy Above Hull / Atom
0.088 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
4.36 g/cm3

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

Decomposes To
CoO2 + Fe2O3 + O2
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
R3m [166]
Hall
-R 3 2"
Point Group
3m
Crystal System
trigonal

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]
Ge(Bi3O5)4 (mp-23352) <1 1 0> <1 1 0> -0.353 142.6
TeO2 (mp-2125) <0 0 1> <1 0 0> -0.092 164.7
ZnSe (mp-1190) <1 1 0> <1 1 0> -0.079 142.6
GaAs (mp-2534) <1 1 0> <1 1 0> -0.059 142.6
Ge (mp-32) <1 1 0> <1 1 0> -0.031 142.6
MgAl2O4 (mp-3536) <1 1 1> <0 0 1> 0.003 115.9
GdScO3 (mp-5690) <1 0 0> <0 0 1> 0.003 231.8
Al2O3 (mp-1143) <0 0 1> <0 0 1> 0.007 260.7
LiF (mp-1138) <1 1 1> <0 0 1> 0.007 29.0
SiO2 (mp-6930) <0 0 1> <0 0 1> 0.013 86.9
BaTiO3 (mp-5986) <1 0 1> <0 0 1> 0.016 115.9
GaN (mp-804) <0 0 1> <0 0 1> 0.018 115.9
TbScO3 (mp-31119) <1 0 0> <0 0 1> 0.019 231.8
ZnO (mp-2133) <1 0 0> <1 0 0> 0.021 247.0
ZnO (mp-2133) <0 0 1> <0 0 1> 0.026 260.7
BN (mp-984) <0 0 1> <0 0 1> 0.029 86.9
PbSe (mp-2201) <1 1 1> <0 0 1> 0.030 202.8
LiF (mp-1138) <1 0 0> <0 0 1> 0.031 318.7
WSe2 (mp-1821) <0 0 1> <0 0 1> 0.038 29.0
MoSe2 (mp-1634) <0 0 1> <0 0 1> 0.038 29.0
AlN (mp-661) <0 0 1> <0 0 1> 0.043 260.7
GaSb (mp-1156) <1 1 1> <0 0 1> 0.057 202.8
DyScO3 (mp-31120) <1 0 0> <0 0 1> 0.058 231.8
C (mp-66) <1 0 0> <0 0 1> 0.062 202.8
SiO2 (mp-6930) <1 0 1> <1 1 0> 0.068 142.6
WS2 (mp-224) <0 0 1> <0 0 1> 0.084 115.9
MoS2 (mp-1434) <0 0 1> <0 0 1> 0.085 115.9
CdSe (mp-2691) <1 1 1> <0 0 1> 0.085 202.8
GdScO3 (mp-5690) <0 0 1> <0 0 1> 0.091 289.7
WSe2 (mp-1821) <1 1 1> <0 0 1> 0.093 86.9
BaF2 (mp-1029) <1 1 1> <0 0 1> 0.093 202.8
MoSe2 (mp-1634) <1 1 1> <1 0 1> 0.094 87.3
Ge (mp-32) <1 0 0> <1 0 0> 0.096 164.7
ZnO (mp-2133) <1 1 0> <1 0 0> 0.118 247.0
Al (mp-134) <1 1 0> <0 0 1> 0.126 115.9
TeO2 (mp-2125) <1 0 1> <0 0 1> 0.135 231.8
C (mp-48) <0 0 1> <0 0 1> 0.136 202.8
GaAs (mp-2534) <1 0 0> <1 0 0> 0.136 164.7
KTaO3 (mp-3614) <1 1 0> <0 0 1> 0.137 115.9
C (mp-66) <1 1 0> <0 0 1> 0.142 144.9
ZnSe (mp-1190) <1 0 0> <1 0 0> 0.159 164.7
NaCl (mp-22862) <1 1 0> <0 0 1> 0.161 231.8
Mg (mp-153) <0 0 1> <0 0 1> 0.163 115.9
CdS (mp-672) <1 1 0> <0 0 1> 0.173 347.6
TbScO3 (mp-31119) <1 0 1> <1 0 0> 0.174 164.7
GaSe (mp-1943) <0 0 1> <0 0 1> 0.193 86.9
LiGaO2 (mp-5854) <0 1 0> <0 0 1> 0.203 260.7
TbScO3 (mp-31119) <0 0 1> <1 0 0> 0.213 247.0
CaCO3 (mp-3953) <0 0 1> <0 0 1> 0.214 86.9
CdS (mp-672) <0 0 1> <0 0 1> 0.220 202.8
Up to 50 entries displayed.
minimal coincident interface area.

Elasticity

Reference for tensor and properties:
Stiffness Tensor Cij (GPa)
241 46 -218 1 -0 0
46 241 -218 -1 0 0
-218 -218 24 0 0 -0
1 -1 0 0 0 0
-0 0 0 0 0 1
0 0 -0 0 1 98
Compliance Tensor Sij (10-12Pa-1)
2.5 -2.7 -2.5 -11.5 0 0
-2.7 2.5 -2.5 11.5 0 0
-2.5 -2.5 -3.3 0 0 0
-11.5 11.5 0 3294.5 0 0
0 0 0 0 3294.5 -23.1
0 0 0 0 -23.1 10.4
Shear Modulus GV
80 GPa
Bulk Modulus KV
-30 GPa
Shear Modulus GR
1 GPa
Bulk Modulus KR
-73 GPa
Shear Modulus GVRH
40 GPa
Bulk Modulus KVRH
-52 GPa
Elastic Anisotropy
520.48
Poisson's Ratio
1.02

Calculation Summary

Elasticity

Methodology

Structure Optimization

Run Type
GGA+U
Energy Cutoff
520 eV
# of K-points
13
U Values
Co: 3.32 eV
Fe: 5.3 eV
Pseudopotentials
VASP PAW: Fe_pv Co O
Final Energy/Atom
-5.7670 eV
Corrected Energy
-83.1778 eV
-83.1778 eV = -69.2045 eV (uncorrected energy) - 8.3550 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)