Basic Information
Formula
Ga2CoRu
MP-ID
mp-865779
Elements
3
Sites
4
Density
9.8787
g/cm³
Volume
50.34
ų
Cell a
4.1439
Å
Cell b
4.1434
Å
Cell c
4.1438
Å
α Angle
60.02
°
β Angle
60.02
°
γ Angle
60.02
°
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 24)
| 2θ | d (Å) | I | hkl |
|---|---|---|---|
| 26.33 | 3.3844 | 6.8 | (0,0,1) |
| 26.33 | 3.3843 | 6.8 | (1,0,0) |
| 26.34 | 3.3841 | 6.8 | (0,1,0) |
| 26.35 | 3.3828 | 6.8 | (1,1,1) |
| 30.50 | 2.9307 | 1.0 | (1,0,1) |
| 30.50 | 2.9306 | 1.0 | (1,1,0) |
| 30.51 | 2.9303 | 1.0 | (0,1,1) |
| 43.67 | 2.0726 | 100.0 | (1,0,-1) |
| 43.67 | 2.0726 | 100.0 | (0,1,-1) |
| 43.68 | 2.0725 | 100.0 | (1,-1,0) |
| 43.69 | 2.0720 | 99.9 | (2,1,1) |
| 43.69 | 2.0719 | 99.9 | (1,1,2) |
| 43.69 | 2.0717 | 99.9 | (1,2,1) |
| 51.72 | 1.7675 | 1.1 | (1,1,-1) |
| 51.72 | 1.7674 | 1.1 | (1,-1,1) |
| 51.72 | 1.7674 | 1.1 | (1,-1,-1) |
| 51.72 | 1.7673 | 1.1 | (1,0,2) |
| 51.72 | 1.7673 | 1.1 | (2,1,0) |
| 51.73 | 1.7673 | 1.1 | (2,0,1) |
| 51.73 | 1.7672 | 1.1 | (0,1,2) |
| 51.73 | 1.7672 | 1.1 | (1,2,0) |
| 51.73 | 1.7671 | 1.1 | (0,2,1) |
| 51.74 | 1.7669 | 1.1 | (2,1,2) |
| 51.74 | 1.7668 | 1.1 | (2,2,1) |
Energy Properties
Formation Energy/atom
-0.27670
eV/atom
Energy/atom
-15.66278
eV/atom
Energy above Hull
0.0560
eV/atom
Uncorrected Energy
-15.6628
eV/atom
Volume/atom
12.58
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
0.0000
μB
Mag. Ordering
Unknown
Mag. Sites
0
Magnetization/Volume
0.000000
μB/ų
Elastic Properties
KVRH
188.326
GPa
GVRH
88.172
GPa
Young's Modulus E
228.808
GPa
Poisson Ratio ν
0.298
Pugh Ratio K/G
2.136
Vickers Hardness Est.
-
GPa
Ductility
Brittle
Anisotropy
0.064
Lame λ
129.545
GPa
Feature Analysis
Element Composition (atomic fraction)
Composition Info
Major / Matrix Element
Ga · 0.500
Element Family
PostTransition-Noble
Solute Fraction
0.500
Interstitial Fraction
0.000
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
2.1576
Ω > 1.1 favors solid solution
Atomic Size Mismatch δr
3.180%
δr < 6.6% favors single-phase solid solution
Electronegativity Diff Δχ
0.1613
smaller = more stable mixing
VEC
5.750
valence electron concentration, affects phase stability
Mix Enthalpy ΔH_mix
-4.989
kJ/mol; negative = exothermic mixing
Entropy Norm
0.9464
SS Former
1
Phase Tendency
SS
Related Tasks
Citation & References
Materials Project Page
https://materialsproject.org/materials/mp-865779
Reference Citation
The crystal structure and related material properties of Ga2CoRu were obtained from the Materials Project database (MP-ID: mp-865779, 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
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Raw CIF Data
# generated using pymatgen
data_Ga2CoRu
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.14390572
_cell_length_b 4.14344463
_cell_length_c 4.14380919
_cell_angle_alpha 60.02490374
_cell_angle_beta 60.02151139
_cell_angle_gamma 60.01956716
_symmetry_Int_Tables_number 1
_chemical_formula_structural Ga2CoRu
_chemical_formula_sum 'Ga2 Co1 Ru1'
_cell_volume 50.33529714
_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 0.00001031 0.00001827 0.00002603 1.0
Ga Ga1 1 0.49999196 0.49998567 0.49997106 1.0
Co Co2 1 0.24997703 0.24999233 0.25000944 1.0
Ru Ru3 1 0.75002070 0.75000173 0.74999547 1.0
