material

Fe15Co

ID:

mp-18695

DOI:

10.17188/1193349


Tags: Iron cobalt (15/1)

Material Details

Final Magnetic Moment
36.639 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
-0.003 eV

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

Energy Above Hull / Atom
0.007 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
8.08 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
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]
NaCl (mp-22862) <1 0 0> <1 0 0> 0.000 32.4
NaCl (mp-22862) <1 1 0> <1 1 0> 0.000 45.8
NaCl (mp-22862) <1 1 1> <1 1 1> 0.000 56.1
Fe3O4 (mp-19306) <1 0 0> <1 0 0> 0.001 291.5
TePb (mp-19717) <1 1 0> <1 1 0> 0.002 183.2
TePb (mp-19717) <1 1 1> <1 1 1> 0.002 224.4
SiC (mp-7631) <0 0 1> <1 1 1> 0.003 224.4
SiC (mp-11714) <0 0 1> <1 1 1> 0.005 224.4
KTaO3 (mp-3614) <1 0 0> <1 0 0> 0.007 32.4
KTaO3 (mp-3614) <1 1 0> <1 1 0> 0.008 45.8
TiO2 (mp-2657) <1 1 1> <1 1 0> 0.022 320.7
Al (mp-134) <1 1 1> <1 0 0> 0.026 226.8
TiO2 (mp-390) <0 0 1> <1 0 0> 0.028 129.6
C (mp-48) <1 0 1> <1 0 0> 0.031 259.1
MgO (mp-1265) <1 0 0> <1 0 0> 0.033 162.0
BN (mp-984) <0 0 1> <1 1 1> 0.036 168.3
Bi2Te3 (mp-34202) <0 0 1> <1 1 1> 0.037 224.4
Al (mp-134) <1 0 0> <1 0 0> 0.037 32.4
Al (mp-134) <1 1 0> <1 1 0> 0.040 45.8
YVO4 (mp-19133) <0 0 1> <1 0 0> 0.047 259.1
KTaO3 (mp-3614) <1 1 1> <1 0 0> 0.055 226.8
Cu (mp-30) <1 0 0> <1 0 0> 0.063 64.8
Mg (mp-153) <0 0 1> <1 1 1> 0.065 168.3
ZnO (mp-2133) <0 0 1> <1 0 0> 0.069 226.8
DyScO3 (mp-31120) <1 0 0> <1 1 0> 0.069 45.8
GdScO3 (mp-5690) <1 1 0> <1 0 0> 0.069 64.8
AlN (mp-661) <1 0 1> <1 0 0> 0.073 194.4
KCl (mp-23193) <1 0 0> <1 0 0> 0.073 162.0
YAlO3 (mp-3792) <0 1 1> <1 1 1> 0.076 336.6
ZnO (mp-2133) <1 0 1> <1 1 1> 0.085 336.6
PbS (mp-21276) <1 0 0> <1 0 0> 0.088 291.5
BaTiO3 (mp-5986) <0 0 1> <1 0 0> 0.090 32.4
WSe2 (mp-1821) <1 1 0> <1 0 0> 0.090 259.1
CdWO4 (mp-19387) <0 1 1> <1 1 0> 0.093 320.7
GdScO3 (mp-5690) <0 1 1> <1 1 0> 0.099 274.9
TbScO3 (mp-31119) <1 0 0> <1 1 0> 0.101 45.8
BN (mp-984) <1 0 1> <1 1 0> 0.105 183.2
Mg (mp-153) <1 0 1> <1 1 0> 0.108 320.7
CdS (mp-672) <1 1 1> <1 0 0> 0.108 259.1
Ni (mp-23) <1 0 0> <1 0 0> 0.108 162.0
NdGaO3 (mp-3196) <1 0 1> <1 0 0> 0.110 162.0
MgF2 (mp-1249) <1 1 0> <1 1 0> 0.111 183.2
AlN (mp-661) <1 0 0> <1 1 1> 0.112 280.5
Ga2O3 (mp-886) <1 1 0> <1 0 0> 0.113 291.5
ZnO (mp-2133) <1 1 0> <1 1 0> 0.121 91.6
LaAlO3 (mp-2920) <1 0 1> <1 1 1> 0.128 224.4
CdS (mp-672) <1 0 0> <1 1 0> 0.132 320.7
Ni (mp-23) <1 1 0> <1 1 0> 0.132 137.4
C (mp-66) <1 0 0> <1 0 0> 0.139 64.8
TeO2 (mp-2125) <0 0 1> <1 0 0> 0.148 32.4
Up to 50 entries displayed.
minimal coincident interface area.

Elasticity

Reference for tensor and properties:
Stiffness Tensor Cij (GPa)
250 151 151 0 0 0
151 250 151 0 0 0
151 151 250 0 0 0
0 0 0 103 0 0
0 0 0 0 103 0
0 0 0 0 0 103
Compliance Tensor Sij (10-12Pa-1)
7.3 -2.8 -2.8 0 0 0
-2.8 7.3 -2.8 0 0 0
-2.8 -2.8 7.3 0 0 0
0 0 0 9.7 0 0
0 0 0 0 9.7 0
0 0 0 0 0 9.7
Shear Modulus GV
81 GPa
Bulk Modulus KV
184 GPa
Shear Modulus GR
72 GPa
Bulk Modulus KR
184 GPa
Shear Modulus GVRH
77 GPa
Bulk Modulus KVRH
184 GPa
Elastic Anisotropy
0.67
Poisson's Ratio
0.32

Calculation Summary

Elasticity

Methodology

Structure Optimization

Run Type
GGA
Energy Cutoff
520 eV
# of K-points
4
U Values
--
Pseudopotentials
VASP PAW: Fe_pv Co
Final Energy/Atom
-8.3795 eV
Corrected Energy
-134.0713 eV
-134.0713 eV = -134.0713 eV (uncorrected energy)

Detailed input parameters and outputs for all calculations


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ICSD IDs
  • 155846

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)