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GaFe2Co

High-Entropy Materials HEA Traditional Materials TRA Elasticity Data ELA

MP-ID: mp-636212 · Space group: Fm-3m (#225)

Materials Project API

Basic Information

Formula
GaFe2Co
MP-ID
mp-636212
Elements
3
Sites
4
Density
8.3120
g/cm³
Volume
48.02
ų
Cell a
4.0797
Å
Cell b
4.0797
Å
Cell c
4.0797
Å
α Angle
60.00
°
β Angle
60.00
°
γ Angle
60.00
°
Space Group
Fm-3m
Point Group
m-3m
Crystal System
Cubic
Bravais Lattice
cF
Stability
No
Packing Fraction
0.7405

X-ray Diffraction

Diffraction Pattern
X-axis: 2θ (°); Y-axis: relative intensity; Cu Kα ; λ=1.5418 Å
Diffraction Peaks (Top 3)
2θd (Å)Ihkl
44.41 2.0399 100.0 (2,1,1)
64.62 1.4424 15.0 (2,2,0)
81.78 1.1777 29.4 (3,3,2)
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Energy Properties

Formation Energy/atom
-0.04331
eV/atom
Energy/atom
-6.81869
eV/atom
Energy above Hull
0.1386
eV/atom
Uncorrected Energy
-6.8187
eV/atom
Volume/atom
12.00
ų
c/a Ratio
1.0000

Electronic Properties

Metallic
Metal
Band Gap
0
eV
Direct Gap
No
CBM
N/A
eV

Magnetic Properties

Magnetic
Yes
Total Mag. Moment
5.9166
μB
Mag. Ordering
FM
Mag. Sites
3
Magnetization/Volume
0.123220
μB/ų

Elastic Properties

KVRH
157.963
GPa
GVRH
15.311
GPa
Young's Modulus E
44.495
GPa
Poisson Ratio ν
0.453
Pugh Ratio K/G
10.317
Vickers Hardness Est.
0.000
GPa
Ductility
Brittle
Anisotropy
-15.669
Lame λ
147.756
GPa

Feature Analysis

Composition Overview

Element Composition (atomic fraction)
Composition Info
Major / Matrix Element
Fe · 0.500
Element Family
3d-TM
Solute Fraction
0.500
Interstitial Fraction
0.000

High-Entropy Alloy Features

Composite Radar (normalized)
Element-Class Share
Mix Entropy ΔS/R
1.0397
HEA criterion (>1.0 = high entropy)
Mix Entropy ΔS
8.6442
J/mol·K
Ω Parameter
4.9408
Ω > 1.1 favors solid solution
Atomic Size Mismatch δr
3.173%
δr < 6.6% favors single-phase solid solution
Electronegativity Diff Δχ
0.0259
smaller = more stable mixing
VEC
7.000
valence electron concentration, affects phase stability
Mix Enthalpy ΔH_mix
2.490
kJ/mol; negative = exothermic mixing
Entropy Norm
0.9464
SS Former
1
Phase Tendency
SS

Traditional Material Features

ROM Blended-Feature Radar
Rating & Classification
Tier
B
Score
0.581
Family
Fe-rich Alloy
Matrix Element
Fe · 0.500

Elasticity Features

Elastic Modulus Comparison (GPa)
Elastic Features
Elastic Anisotropy AU
-15.6690
Homogeneous Poisson ν
0.4530
Debye Temperature
201.1
K
Sound Velocity
1,547.2
m/s
Homogeneity
0.4530

Related Tasks

Related computation task IDs (5)
aaadmlcx aaadrlwk aaadxlts aaaeujah aaafdjfl

Citation & References

Materials Project Page
https://materialsproject.org/materials/mp-636212
Reference Citation

The crystal structure and related material properties of GaFe2Co were obtained from the Materials Project database (MP-ID: mp-636212, database version v2026.04.13).

Literature Citation

Horton, M.K., Huck, P., Yang, R.X. et al. Accelerated data-driven materials science with the Materials Project. Nat. Mater. 24, 1522–1532 (2025). https://doi.org/10.1038/s41563-025-02272-0

3D Crystal Structure Rendering

Loading 3D structure…

Style: Ball & Stick
Raw CIF Data 
# generated using pymatgen
data_GaFe2Co
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   4.07973743
_cell_length_b   4.07973743
_cell_length_c   4.07973743
_cell_angle_alpha   60.00000000
_cell_angle_beta   60.00000000
_cell_angle_gamma   60.00000000
_symmetry_Int_Tables_number   1
_chemical_formula_structural   GaFe2Co
_chemical_formula_sum   'Ga1 Fe2 Co1'
_cell_volume   48.01552040
_cell_formula_units_Z   1
loop_
 _symmetry_equiv_pos_site_id
 _symmetry_equiv_pos_as_xyz
  1  'x, y, z'
loop_
 _atom_site_type_symbol
 _atom_site_label
 _atom_site_symmetry_multiplicity
 _atom_site_fract_x
 _atom_site_fract_y
 _atom_site_fract_z
 _atom_site_occupancy
  Ga  Ga0  1  0.50000000  0.50000000  0.50000000  1.0
  Fe  Fe1  1  0.75000000  0.75000000  0.75000000  1.0
  Fe  Fe2  1  0.25000000  0.25000000  0.25000000  1.0
  Co  Co3  1  0.00000000  0.00000000  0.00000000  1.0
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