material

FeCo

ID:

mp-2090

DOI:

10.17188/1196095


Tags: Cobalt iron (1/1) Wairauite Iron cobalt (1/1) - B2

Material Details

Final Magnetic Moment
4.463 μB

Calculated total magnetic moment for the unit cell within the magnetic ordering provided (see below). Typically accurate to the second digit.

Magnetic Ordering
Unknown
Formation Energy / Atom
-0.060 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
8.29 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
Pm3m [221]
Hall
-P 4 2 3
Point Group
m3m
Crystal System
cubic

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%)

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]
TePb (mp-19717) <1 1 1> <1 1 1> 0.000 224.1
Fe3O4 (mp-19306) <1 0 0> <1 0 0> 0.000 72.8
Fe3O4 (mp-19306) <1 1 0> <1 1 0> 0.000 102.9
Fe3O4 (mp-19306) <1 1 1> <1 1 1> 0.000 126.0
LaF3 (mp-905) <0 0 1> <1 1 1> 0.001 182.1
NaCl (mp-22862) <1 0 0> <1 0 0> 0.002 32.3
NaCl (mp-22862) <1 1 0> <1 1 0> 0.002 45.7
NaCl (mp-22862) <1 1 1> <1 1 1> 0.002 56.0
MgO (mp-1265) <1 0 0> <1 0 0> 0.012 72.8
MgO (mp-1265) <1 1 0> <1 1 0> 0.013 102.9
TiO2 (mp-390) <0 0 1> <1 0 0> 0.016 72.8
KTaO3 (mp-3614) <1 0 0> <1 0 0> 0.017 16.2
KTaO3 (mp-3614) <1 1 0> <1 1 0> 0.019 22.9
CdSe (mp-2691) <1 1 0> <1 1 0> 0.021 217.2
YVO4 (mp-19133) <0 0 1> <1 0 0> 0.025 105.1
Ni (mp-23) <1 1 1> <1 0 0> 0.034 169.8
GaSb (mp-1156) <1 1 0> <1 1 0> 0.041 217.2
Te2W (mp-22693) <1 0 1> <1 0 0> 0.044 202.1
LiAlO2 (mp-3427) <1 1 0> <1 0 0> 0.047 283.0
CdWO4 (mp-19387) <1 0 0> <1 1 1> 0.050 126.0
GdScO3 (mp-5690) <1 1 0> <1 0 0> 0.052 64.7
CeO2 (mp-20194) <1 1 0> <1 1 0> 0.057 125.8
Al (mp-134) <1 0 0> <1 0 0> 0.058 16.2
Ge(Bi3O5)4 (mp-23352) <1 0 0> <1 0 0> 0.060 105.1
Si (mp-149) <1 1 0> <1 1 0> 0.063 125.8
Al (mp-134) <1 1 0> <1 1 0> 0.063 22.9
Fe2O3 (mp-24972) <1 0 0> <1 0 0> 0.064 283.0
CdS (mp-672) <1 0 0> <1 0 0> 0.064 202.1
PbS (mp-21276) <1 0 0> <1 0 0> 0.066 72.8
GaTe (mp-542812) <1 0 -1> <1 1 0> 0.067 228.7
BaTiO3 (mp-5986) <0 0 1> <1 0 0> 0.068 16.2
Ge(Bi3O5)4 (mp-23352) <1 1 1> <1 1 1> 0.068 182.1
PbS (mp-21276) <1 1 0> <1 1 0> 0.073 102.9
PbSe (mp-2201) <1 1 0> <1 1 0> 0.075 217.2
DyScO3 (mp-31120) <1 0 0> <1 1 0> 0.082 45.7
TiO2 (mp-2657) <1 1 0> <1 0 0> 0.088 234.5
Cu (mp-30) <1 0 0> <1 0 0> 0.089 64.7
InSb (mp-20012) <1 1 0> <1 1 0> 0.090 125.8
KCl (mp-23193) <1 0 0> <1 0 0> 0.102 40.4
YVO4 (mp-19133) <1 1 0> <1 1 0> 0.107 263.0
ZnO (mp-2133) <1 1 0> <1 1 0> 0.108 91.5
C (mp-66) <1 0 0> <1 0 0> 0.111 64.7
CdTe (mp-406) <1 1 0> <1 1 0> 0.113 125.8
CdWO4 (mp-19387) <1 1 0> <1 1 0> 0.115 285.9
SiC (mp-7631) <1 0 0> <1 0 0> 0.120 234.5
BaTiO3 (mp-5986) <1 1 1> <1 0 0> 0.122 145.5
TbScO3 (mp-31119) <1 0 0> <1 1 0> 0.125 45.7
TeO2 (mp-2125) <0 0 1> <1 0 0> 0.143 32.3
AlN (mp-661) <1 0 0> <1 1 1> 0.153 140.0
YAlO3 (mp-3792) <1 1 1> <1 0 0> 0.155 250.6
Up to 50 entries displayed.
minimal coincident interface area.

Elasticity

Reference for tensor and properties:
Stiffness Tensor Cij (GPa)
259 154 154 0 0 0
154 259 154 0 0 0
154 154 259 0 0 0
0 0 0 131 0 0
0 0 0 0 131 0
0 0 0 0 0 131
Compliance Tensor Sij (10-12Pa-1)
6.9 -2.6 -2.6 0 0 0
-2.6 6.9 -2.6 0 0 0
-2.6 -2.6 6.9 0 0 0
0 0 0 7.6 0 0
0 0 0 0 7.6 0
0 0 0 0 0 7.6
Shear Modulus GV
100 GPa
Bulk Modulus KV
189 GPa
Shear Modulus GR
82 GPa
Bulk Modulus KR
189 GPa
Shear Modulus GVRH
91 GPa
Bulk Modulus KVRH
189 GPa
Elastic Anisotropy
1.08
Poisson's Ratio
0.29

Calculation Summary

Elasticity

Methodology

Structure Optimization

Run Type
GGA
Energy Cutoff
520 eV
# of K-points
20
U Values
--
Pseudopotentials
VASP PAW: Fe_pv Co
Final Energy/Atom
-7.8453 eV
Corrected Energy
-15.6905 eV
-15.6905 eV = -15.6905 eV (uncorrected energy)

Detailed input parameters and outputs for all calculations


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ICSD IDs
  • 56273
  • 622884
  • 155839

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)