material

FeCo2Si

ID:

mp-5436

DOI:

10.17188/1266938


Tags: Cobalt iron silicide (2/1/1) Cobalt iron silicon (2/1/1)

Material Details

Final Magnetic Moment
5.464 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
-0.350 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
7.52 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
Fm3m [225]
Hall
-F 4 2 3
Point Group
m3m
Crystal System
cubic
We have not yet calculated a detailed bandstructure for this material
  • 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]
LiTaO3 (mp-3666) <0 0 1> <1 1 1> 0.001 164.6
MgO (mp-1265) <1 1 1> <1 1 1> 0.001 219.4
Ag (mp-124) <1 1 0> <1 1 0> 0.003 268.7
CdWO4 (mp-19387) <1 0 0> <1 1 1> 0.006 219.4
BaF2 (mp-1029) <1 0 0> <1 0 0> 0.006 158.4
GaSe (mp-1943) <0 0 1> <1 1 1> 0.008 164.6
Y3Fe5O12 (mp-19648) <1 0 0> <1 0 0> 0.011 158.4
InP (mp-20351) <1 0 0> <1 0 0> 0.013 285.0
MgF2 (mp-1249) <0 0 1> <1 0 0> 0.018 285.0
LiNbO3 (mp-3731) <0 0 1> <1 1 1> 0.020 164.6
BaTiO3 (mp-5986) <1 1 0> <1 0 0> 0.024 95.0
TbScO3 (mp-31119) <1 1 0> <1 0 0> 0.030 63.3
DyScO3 (mp-31120) <1 1 0> <1 0 0> 0.030 63.3
BaTiO3 (mp-5986) <1 0 0> <1 1 0> 0.033 134.4
C (mp-48) <0 0 1> <1 1 1> 0.041 164.6
Au (mp-81) <1 1 0> <1 1 0> 0.043 268.7
C (mp-66) <1 0 0> <1 0 0> 0.056 63.3
MgF2 (mp-1249) <1 0 0> <1 0 0> 0.080 190.0
Au (mp-81) <1 0 0> <1 0 0> 0.094 158.4
BaTiO3 (mp-5986) <0 0 1> <1 0 0> 0.099 31.7
BN (mp-984) <1 0 1> <1 1 0> 0.099 179.2
PbS (mp-21276) <1 0 0> <1 0 0> 0.100 285.0
ZnO (mp-2133) <1 1 1> <1 1 0> 0.114 313.5
CdS (mp-672) <1 0 0> <1 1 0> 0.118 313.5
TiO2 (mp-2657) <0 0 1> <1 0 0> 0.131 285.0
GdScO3 (mp-5690) <1 1 0> <1 0 0> 0.138 63.3
ZnO (mp-2133) <1 1 0> <1 1 0> 0.147 89.6
DyScO3 (mp-31120) <0 1 1> <1 1 0> 0.182 268.7
TiO2 (mp-2657) <1 0 0> <1 0 0> 0.187 316.7
WS2 (mp-224) <1 1 0> <1 0 0> 0.189 158.4
Ag (mp-124) <1 0 0> <1 0 0> 0.200 158.4
KTaO3 (mp-3614) <1 1 1> <1 0 0> 0.204 221.7
NdGaO3 (mp-3196) <1 0 1> <1 0 0> 0.208 158.4
WS2 (mp-224) <1 1 1> <1 0 0> 0.210 158.4
AlN (mp-661) <0 0 1> <1 0 0> 0.212 316.7
Bi2Te3 (mp-34202) <0 0 1> <1 1 1> 0.212 219.4
SrTiO3 (mp-4651) <1 1 0> <1 0 0> 0.230 63.3
GaN (mp-804) <1 0 0> <1 0 0> 0.236 253.4
SrTiO3 (mp-4651) <1 0 0> <1 1 0> 0.237 44.8
GdScO3 (mp-5690) <0 1 0> <1 1 0> 0.245 44.8
GdScO3 (mp-5690) <0 1 1> <1 0 0> 0.264 221.7
Mg (mp-153) <0 0 1> <1 0 0> 0.270 158.4
MoS2 (mp-1434) <0 0 1> <1 0 0> 0.277 158.4
WS2 (mp-224) <0 0 1> <1 0 0> 0.277 158.4
YAlO3 (mp-3792) <1 1 0> <1 0 0> 0.282 285.0
DyScO3 (mp-31120) <1 0 1> <1 0 0> 0.292 221.7
SiO2 (mp-6930) <1 0 0> <1 0 0> 0.300 221.7
Al (mp-134) <1 1 1> <1 0 0> 0.313 221.7
BN (mp-984) <0 0 1> <1 0 0> 0.317 190.0
C (mp-48) <1 1 0> <1 1 0> 0.323 134.4
Up to 50 entries displayed.
minimal coincident interface area.

Elasticity

Reference for tensor and properties:
Stiffness Tensor Cij (GPa)
271 167 167 0 0 0
167 271 167 0 0 0
167 167 271 0 0 0
0 0 0 130 0 0
0 0 0 0 130 0
0 0 0 0 0 130
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 7.7 0 0
0 0 0 0 7.7 0
0 0 0 0 0 7.7
Shear Modulus GV
99 GPa
Bulk Modulus KV
202 GPa
Shear Modulus GR
82 GPa
Bulk Modulus KR
202 GPa
Shear Modulus GVRH
90 GPa
Bulk Modulus KVRH
202 GPa
Elastic Anisotropy
1.07
Poisson's Ratio
0.31

Calculation Summary

Elasticity

Methodology

Structure Optimization

Run Type
GGA
Energy Cutoff
520 eV
# of K-points
60
U Values
--
Pseudopotentials
VASP PAW: Si Fe_pv Co
Final Energy/Atom
-7.3764 eV
Corrected Energy
-29.5056 eV
-29.5056 eV = -29.5056 eV (uncorrected energy)

Detailed input parameters and outputs for all calculations


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ICSD IDs
  • 622985
  • 52958

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)