material

Fe3Co

ID:

mp-601820

DOI:

10.17188/1277334


Tags: Iron cobalt (3/1) - L6(0)

Material Details

Final Magnetic Moment
9.354 μB

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

Magnetic Ordering
FM
Formation Energy / Atom
-0.039 eV

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

Energy Above Hull / Atom
0.002 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
8.14 g/cm3

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

Decomposes To
Fe11Co5 + Fe
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
P4/mmm [123]
Hall
-P 4 2
Point Group
4/mmm
Crystal System
tetragonal

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]
KTaO3 (mp-3614) <1 0 0> <0 0 1> 0.001 16.3
NaCl (mp-22862) <1 0 0> <1 1 0> 0.003 32.4
NaCl (mp-22862) <1 1 0> <1 0 0> 0.004 45.8
Fe3O4 (mp-19306) <1 0 0> <1 1 0> 0.005 145.9
Fe3O4 (mp-19306) <1 1 0> <1 0 0> 0.006 103.1
Al (mp-134) <1 0 0> <0 0 1> 0.007 16.3
KTaO3 (mp-3614) <1 1 0> <1 0 0> 0.008 22.9
Al (mp-134) <1 1 1> <1 1 0> 0.023 113.5
TiO2 (mp-390) <0 0 1> <1 1 0> 0.026 129.7
CdWO4 (mp-19387) <1 1 1> <1 1 1> 0.028 206.7
CeO2 (mp-20194) <1 1 0> <1 0 0> 0.031 126.1
MgO (mp-1265) <1 0 0> <1 1 0> 0.033 145.9
Si (mp-149) <1 1 0> <1 0 0> 0.035 126.1
Al (mp-134) <1 1 0> <1 0 0> 0.035 22.9
Ge(Bi3O5)4 (mp-23352) <1 0 0> <1 1 0> 0.037 210.7
MgO (mp-1265) <1 1 0> <1 0 0> 0.038 103.1
PbSe (mp-2201) <1 1 0> <1 0 0> 0.044 217.8
LiAlO2 (mp-3427) <1 0 0> <1 0 1> 0.049 99.5
YVO4 (mp-19133) <0 0 1> <1 1 0> 0.052 210.7
CdWO4 (mp-19387) <1 0 1> <1 0 1> 0.054 179.1
KTaO3 (mp-3614) <1 1 1> <1 1 0> 0.059 113.5
Cu (mp-30) <1 0 0> <1 1 0> 0.059 64.8
CdWO4 (mp-19387) <0 1 1> <1 1 1> 0.065 160.7
KCl (mp-23193) <1 0 0> <1 1 0> 0.069 81.0
MoSe2 (mp-1634) <1 1 1> <1 1 0> 0.079 178.3
InSb (mp-20012) <1 1 1> <1 0 0> 0.086 229.2
GdScO3 (mp-5690) <1 1 0> <1 1 0> 0.086 64.8
CdTe (mp-406) <1 1 1> <1 0 0> 0.090 229.2
ZrO2 (mp-2858) <1 1 0> <1 1 1> 0.092 160.7
LaAlO3 (mp-2920) <0 0 1> <1 0 0> 0.092 229.2
LaAlO3 (mp-2920) <1 1 1> <1 1 1> 0.102 252.6
PbS (mp-21276) <1 0 0> <1 1 0> 0.107 145.9
LiGaO2 (mp-5854) <0 1 1> <1 0 0> 0.109 171.9
MoSe2 (mp-1634) <1 1 0> <1 1 0> 0.118 178.3
PbS (mp-21276) <1 1 0> <1 0 0> 0.119 103.1
LaAlO3 (mp-2920) <1 0 1> <1 0 0> 0.119 229.2
Ga2O3 (mp-886) <1 1 0> <1 1 0> 0.122 145.9
Ni (mp-23) <1 1 0> <1 0 0> 0.123 34.4
DyScO3 (mp-31120) <1 0 0> <1 0 0> 0.128 45.8
MoS2 (mp-1434) <1 0 1> <1 1 0> 0.134 275.5
InSb (mp-20012) <1 1 0> <1 0 0> 0.140 126.1
C (mp-66) <1 0 0> <1 1 0> 0.162 64.8
TbScO3 (mp-31119) <1 0 0> <1 0 0> 0.163 45.8
TeO2 (mp-2125) <0 0 1> <1 1 0> 0.164 32.4
Te2W (mp-22693) <1 0 1> <1 0 1> 0.165 99.5
CdTe (mp-406) <1 1 0> <1 0 0> 0.167 126.1
MgF2 (mp-1249) <1 0 0> <1 1 0> 0.173 145.9
ZnO (mp-2133) <1 1 0> <1 0 0> 0.175 91.7
BaTiO3 (mp-5986) <0 0 1> <0 0 1> 0.175 16.3
NdGaO3 (mp-3196) <1 0 1> <1 0 0> 0.181 160.5
Up to 50 entries displayed.
minimal coincident interface area.

Elasticity

Reference for tensor and properties:
Stiffness Tensor Cij (GPa)
282 141 141 0 0 0
141 328 90 0 0 0
141 90 328 0 0 0
0 0 0 63 0 0
0 0 0 0 126 0
0 0 0 0 0 126
Compliance Tensor Sij (10-12Pa-1)
5.4 -1.8 -1.8 0 0 0
-1.8 3.9 -0.3 0 0 0
-1.8 -0.3 3.9 0 0 0
0 0 0 15.8 0 0
0 0 0 0 8 0
0 0 0 0 0 8
Shear Modulus GV
101 GPa
Bulk Modulus KV
187 GPa
Shear Modulus GR
92 GPa
Bulk Modulus KR
187 GPa
Shear Modulus GVRH
96 GPa
Bulk Modulus KVRH
187 GPa
Elastic Anisotropy
0.49
Poisson's Ratio
0.28

Calculation Summary

Elasticity

Methodology

Structure Optimization

Run Type
GGA
Energy Cutoff
520 eV
# of K-points
144
U Values
--
Pseudopotentials
VASP PAW: Fe_pv Co
Final Energy/Atom
-8.1620 eV
Corrected Energy
-32.6479 eV
-32.6479 eV = -32.6479 eV (uncorrected energy)

Detailed input parameters and outputs for all calculations


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ICSD IDs
  • 155843

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)