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GaFeCo2

High-Entropy Materials HEA Traditional Materials TRA Elasticity Data ELA

MP-ID: mp-30551 · Space group: Fm-3m (#225)

Basic Information

Formula
GaFeCo2
MP-ID
mp-30551
Elements
3
Sites
4
Density
8.8819
g/cm³
Volume
45.51
ų
Cell a
4.0076
Å
Cell b
4.0076
Å
Cell c
4.0076
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
Cubic F
Stability
Yes
Packing Fraction
0.7400

X-ray Diffraction

Diffraction Pattern
X-axis: 2θ (°); Y-axis: relative intensity; CuKa ; λ=1.5406 Å
Diffraction Peaks (Top 13)
2θd (Å)Ihkl
27.25 3.2722 1.2 (1,0,0)
45.25 2.0038 100.0 (1,1,2)
45.25 2.0038 100.0 (0,1,-1)
45.25 2.0038 100.0 (1,-1,0)
65.93 1.4169 29.9 (2,0,2)
65.93 1.4169 15.0 (2,2,0)
83.58 1.1569 14.8 (1,0,3)
83.58 1.1569 7.4 (1,1,-2)
83.58 1.1569 7.4 (3,2,3)
83.58 1.1569 29.5 (2,-1,-1)
83.58 1.1569 7.4 (1,-2,1)
83.58 1.1569 14.8 (3,3,2)
83.58 1.1569 7.4 (1,3,0)
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Energy Properties

Formation Energy/atom
-0.22851
eV/atom
Energy/atom
-6.66974
eV/atom
Energy above Hull
0.0000
eV/atom
Uncorrected Energy
-13.3488
eV/atom
Volume/atom
11.38
ų
c/a Ratio
-

Electronic Properties

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

Magnetic Properties

Magnetic
Yes
Total Mag. Moment
5.0978
μB
Mag. Ordering
Unknown
Mag. Sites
0
Magnetization/Volume
0.112010
μB/ų

Elastic Properties

KVRH
190.304
GPa
GVRH
88.288
GPa
Young's Modulus E
229.390
GPa
Poisson Ratio ν
0.299
Pugh Ratio K/G
2.155
Vickers Hardness Est.
8.198
GPa
Ductility
Brittle
Anisotropy
1.435
Lame λ
131.445
GPa

Feature Analysis

Composition Overview

Element Composition (atomic fraction)
Composition Info
Major / Matrix Element
Co · 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
25.4304
Ω > 1.1 favors solid solution
Atomic Size Mismatch δr
3.292%
δr < 6.6% favors single-phase solid solution
Electronegativity Diff Δχ
0.0308
smaller = more stable mixing
VEC
7.250
valence electron concentration, affects phase stability
Mix Enthalpy ΔH_mix
0.480
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
A
Score
0.634
Family
Co-based Alloy
Matrix Element
Co · 0.500

Elasticity Features

Elastic Modulus Comparison (GPa)
Elastic Features
Elastic Anisotropy AU
1.4350
Homogeneous Poisson ν
0.2990
Debye Temperature
466.0
K
Sound Velocity
3,521.2
m/s
Homogeneity
0.2990

Related Tasks

Citation & References

Materials Project Page
https://materialsproject.org/materials/mp-30551
Reference Citation

The crystal structure and related material properties of GaFeCo2 were obtained from the Materials Project database (MP-ID: mp-30551, 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

BibTeX
@article{Horton2025,
  author  = {Horton, Matthew K. and Huck, Patrick and Yang, Ruo Xi and Munro, Jason M. and Dwaraknath, Shyam and Ganose, Alex M. and Kingsbury, Ryan S. and Wen, Mingjian and Shen, Jimmy X. and Mathis, Tyler S. and Kaplan, Aaron D. and Berket, Karlo and Riebesell, Janosh and George, Janine and Rosen, Andrew S. and Spotte-Smith, Evan W. C. and McDermott, Matthew J. and Cohen, Orion A. and Dunn, Alex and Kuner, Matthew C. and Rignanese, Gian-Marco and Petretto, Guido and Waroquiers, David and Griffin, Sinead M. and Neaton, Jeffrey B. and Chrzan, Daryl C. and Asta, Mark and Hautier, Geoffroy and Cholia, Shreyas and Ceder, Gerbrand and Ong, Shyue Ping and Jain, Anubhav and Persson, Kristin A.},
  title   = {Accelerated data-driven materials science with the Materials Project},
  journal = {Nature Materials},
  year    = {2025},
  volume  = {24},
  number  = {10},
  pages   = {1522--1532},
  month   = {oct},
  doi     = {10.1038/s41563-025-02272-0},
  issn    = {1476-4660},
  url     = {https://doi.org/10.1038/s41563-025-02272-0},
  abstract = {The Materials Project was launched formally in 2011 to drive materials discovery forwards through high-throughput computation and open data. More than a decade later, the Materials Project has become an indispensable tool used by more than 600,000 materials researchers around the world. This Perspective describes how the Materials Project, as a data platform and a software ecosystem, has helped to shape research in data-driven materials science. We cover how sustainable software and computational methods have accelerated materials design while becoming more open source and collaborative in nature. Next, we present cases where the Materials Project was used to understand and discover functional materials. We then describe our efforts to meet the needs of an expanding user base, through technical infrastructure updates ranging from data architecture and cloud resources to interactive web applications. Finally, we discuss opportunities to better aid the research community, with the vision that more accessible and easy-to-understand materials data will result in democratized materials knowledge and an increasingly collaborative community.}
}

3D Crystal Structure Rendering

Loading 3D structure…

Style: Ball & Stick
Raw CIF Data
# generated using pymatgen
data_GaFeCo2
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   4.00755742
_cell_length_b   4.00755673
_cell_length_c   4.00755885
_cell_angle_alpha   59.99999932
_cell_angle_beta   60.00000512
_cell_angle_gamma   60.00000242
_symmetry_Int_Tables_number   1
_chemical_formula_structural   GaFeCo2
_chemical_formula_sum   'Ga1 Fe1 Co2'
_cell_volume   45.51183710
_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  -0.00000000  -0.00000000  0.00000000  1.0
  Co  Co2  1  0.25000000  0.25000000  0.25000000  1.0
  Co  Co3  1  0.75000000  0.75000000  0.75000000  1.0
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