Basic Information
Formula
ScGaCo2
MP-ID
mp-867915
Elements
3
Sites
4
Density
7.4766
g/cm³
Volume
51.65
ų
Cell a
4.1790
Å
Cell b
4.1796
Å
Cell c
4.1796
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 |
|---|---|---|---|
| 26.10 | 3.4136 | 5.2 | (0,0,1) |
| 26.10 | 3.4136 | 5.2 | (0,1,0) |
| 26.11 | 3.4131 | 5.2 | (1,0,0) |
| 26.12 | 3.4119 | 5.2 | (1,1,1) |
| 43.28 | 2.0906 | 100.0 | (0,1,-1) |
| 43.28 | 2.0904 | 100.0 | (1,-1,0) |
| 43.28 | 2.0903 | 100.0 | (1,0,-1) |
| 43.30 | 2.0898 | 99.9 | (1,1,2) |
| 43.30 | 2.0898 | 99.9 | (1,2,1) |
| 43.30 | 2.0895 | 99.8 | (2,1,1) |
| 62.88 | 1.4779 | 30.4 | (0,2,2) |
| 62.88 | 1.4779 | 30.4 | (2,0,2) |
| 62.88 | 1.4779 | 30.4 | (2,2,0) |
| 79.40 | 1.2070 | 14.8 | (1,-2,1) |
| 79.40 | 1.2070 | 14.8 | (1,1,-2) |
| 79.40 | 1.2068 | 14.8 | (1,0,3) |
| 79.40 | 1.2068 | 14.8 | (1,3,0) |
| 79.41 | 1.2068 | 14.8 | (2,-1,-1) |
| 79.41 | 1.2068 | 14.8 | (0,1,3) |
| 79.41 | 1.2068 | 14.8 | (0,3,1) |
| 79.42 | 1.2067 | 14.8 | (3,0,1) |
| 79.42 | 1.2067 | 14.8 | (3,1,0) |
| 79.44 | 1.2064 | 14.8 | (2,3,3) |
| 79.44 | 1.2063 | 14.8 | (3,2,3) |
Energy Properties
Formation Energy/atom
-0.34951
eV/atom
Energy/atom
-12.67694
eV/atom
Energy above Hull
0.0211
eV/atom
Uncorrected Energy
-12.6769
eV/atom
Volume/atom
12.91
ų
c/a Ratio
1.0001
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
149.332
GPa
GVRH
87.694
GPa
Young's Modulus E
220.015
GPa
Poisson Ratio ν
0.254
Pugh Ratio K/G
1.703
Vickers Hardness Est.
-
GPa
Ductility
Ductile
Anisotropy
0.026
Lame λ
90.869
GPa
Feature Analysis
Element Composition (atomic fraction)
Composition Info
Major / Matrix Element
Co · 0.500
Element Family
3d-TM
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
0.4725
Ω > 1.1 favors solid solution
Atomic Size Mismatch δr
11.071%
δr < 6.6% favors single-phase solid solution
Electronegativity Diff Δχ
0.2170
smaller = more stable mixing
VEC
6.000
valence electron concentration, affects phase stability
Mix Enthalpy ΔH_mix
-25.852
kJ/mol; negative = exothermic mixing
Entropy Norm
0.9464
SS Former
0
Phase Tendency
AM
Related Tasks
Citation & References
Materials Project Page
https://materialsproject.org/materials/mp-867915
Reference Citation
The crystal structure and related material properties of ScGaCo2 were obtained from the Materials Project database (MP-ID: mp-867915, 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_ScGaCo2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.17904230
_cell_length_b 4.17956673
_cell_length_c 4.17959223
_cell_angle_alpha 60.02459593
_cell_angle_beta 60.02170385
_cell_angle_gamma 60.02194194
_symmetry_Int_Tables_number 1
_chemical_formula_structural ScGaCo2
_chemical_formula_sum 'Sc1 Ga1 Co2'
_cell_volume 51.64768225
_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
Sc Sc0 1 0.74999935 0.75000048 0.74999997 1.0
Ga Ga1 1 0.25000198 0.24999658 0.24999795 1.0
Co Co2 1 0.49999021 0.49993881 0.49992517 1.0
Co Co3 1 0.00000746 0.00006314 0.00007691 1.0
