Basic Information
Formula
ScGa5Co
MP-ID
mp-1025242
Elements
3
Sites
7
Density
6.8179
g/cm³
Volume
110.21
ų
Cell a
4.0990
Å
Cell b
4.0990
Å
Cell c
6.5594
Å
α Angle
90.00
°
β Angle
90.00
°
γ Angle
90.00
°
Space Group
P4/mmm
Point Group
4/mmm
Crystal System
Tetragonal
Bravais Lattice
tP
Stability
Yes
Packing Fraction
-
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 |
|---|---|---|---|
| 13.50 | 6.5594 | 3.8 | (0,0,1) |
| 21.68 | 4.0990 | 2.2 | (1,0,0) |
| 25.63 | 3.4761 | 18.0 | (1,0,1) |
| 27.19 | 3.2797 | 1.1 | (0,0,2) |
| 30.85 | 2.8985 | 8.7 | (1,1,0) |
| 33.81 | 2.6512 | 25.1 | (1,1,1) |
| 35.04 | 2.5609 | 1.1 | (1,0,2) |
| 41.29 | 2.1865 | 14.2 | (0,0,3) |
| 41.58 | 2.1719 | 100.0 | (1,1,2) |
| 44.19 | 2.0495 | 55.9 | (2,0,0) |
| 47.11 | 1.9292 | 3.5 | (1,0,3) |
| 51.78 | 1.7655 | 5.2 | (2,1,1) |
| 52.42 | 1.7455 | 11.2 | (1,1,3) |
| 56.08 | 1.6398 | 3.5 | (0,0,4) |
| 62.07 | 1.4953 | 16.3 | (2,0,3) |
| 64.28 | 1.4492 | 17.4 | (2,2,0) |
| 65.39 | 1.4273 | 1.8 | (1,1,4) |
| 66.57 | 1.4048 | 2.4 | (2,1,3) |
| 71.98 | 1.3119 | 1.6 | (0,0,5) |
| 72.99 | 1.2962 | 1.5 | (3,1,0) |
| 74.04 | 1.2804 | 5.8 | (2,0,4) |
| 74.64 | 1.2716 | 4.7 | (3,1,1) |
| 79.31 | 1.2080 | 7.8 | (2,2,3) |
| 79.51 | 1.2055 | 27.2 | (3,1,2) |
Energy Properties
Formation Energy/atom
-0.44353
eV/atom
Energy/atom
-12.13590
eV/atom
Energy above Hull
0.0000
eV/atom
Uncorrected Energy
-12.1359
eV/atom
Volume/atom
15.74
ų
c/a Ratio
1.6002
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
93.026
GPa
GVRH
50.935
GPa
Young's Modulus E
129.221
GPa
Poisson Ratio ν
0.268
Pugh Ratio K/G
1.826
Vickers Hardness Est.
-
GPa
Ductility
Brittle
Anisotropy
0.101
Lame λ
59.069
GPa
Feature Analysis
Element Composition (atomic fraction)
Composition Info
Major / Matrix Element
Ga · 0.714
Element Family
PostTransition-Noble
Solute Fraction
0.286
Interstitial Fraction
0.000
Composite Radar (normalized)
Element-Class Share
Mix Entropy ΔS/R
0.7963
HEA criterion (>1.0 = high entropy)
Mix Entropy ΔS
6.6205
J/mol·K
Ω Parameter
0.3493
Ω > 1.1 favors solid solution
Atomic Size Mismatch δr
7.719%
δr < 6.6% favors single-phase solid solution
Electronegativity Diff Δχ
0.1633
smaller = more stable mixing
VEC
3.857
valence electron concentration, affects phase stability
Mix Enthalpy ΔH_mix
-13.800
kJ/mol; negative = exothermic mixing
Entropy Norm
0.7248
SS Former
0
Phase Tendency
IM
Related Tasks
Citation & References
Materials Project Page
https://materialsproject.org/materials/mp-1025242
Reference Citation
The crystal structure and related material properties of ScGa5Co were obtained from the Materials Project database (MP-ID: mp-1025242, 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_ScGa5Co
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.09902984
_cell_length_b 4.09902984
_cell_length_c 6.55936051
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural ScGa5Co
_chemical_formula_sum 'Sc1 Ga5 Co1'
_cell_volume 110.21067459
_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 0.00000000 0.00000000 0.00000000 1.0
Ga Ga1 1 -0.00000000 0.50000000 0.30367210 1.0
Ga Ga2 1 -0.00000000 0.50000000 0.69632790 1.0
Ga Ga3 1 0.50000000 0.00000000 0.30367210 1.0
Ga Ga4 1 0.50000000 -0.00000000 0.69632790 1.0
Ga Ga5 1 0.50000000 0.50000000 0.00000000 1.0
Co Co6 1 0.00000000 0.00000000 0.50000000 1.0
