Basic Information
Formula
ScGa5Fe
MP-ID
mp-1025241
Elements
3
Sites
7
Density
6.7048
g/cm³
Volume
111.30
ų
Cell a
4.1092
Å
Cell b
4.1092
Å
Cell c
6.5916
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
No
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 |
|---|---|---|---|
| 13.43 | 6.5916 | 4.3 | (0,0,1) |
| 25.54 | 3.4871 | 8.8 | (0,1,1) |
| 25.54 | 3.4871 | 8.8 | (1,0,1) |
| 27.05 | 3.2958 | 1.0 | (0,0,2) |
| 30.77 | 2.9057 | 9.5 | (1,1,0) |
| 33.71 | 2.6588 | 28.6 | (1,1,1) |
| 41.08 | 2.1972 | 15.9 | (0,0,3) |
| 41.43 | 2.1796 | 100.0 | (1,1,2) |
| 44.07 | 2.0546 | 28.7 | (0,2,0) |
| 44.08 | 2.0546 | 28.7 | (2,0,0) |
| 46.89 | 1.9376 | 1.7 | (0,1,3) |
| 46.89 | 1.9376 | 1.7 | (1,0,3) |
| 51.63 | 1.7702 | 2.5 | (1,2,1) |
| 51.63 | 1.7702 | 2.5 | (2,1,1) |
| 52.19 | 1.7525 | 12.1 | (1,1,3) |
| 55.79 | 1.6479 | 3.1 | (0,0,4) |
| 61.82 | 1.5007 | 9.1 | (0,2,3) |
| 61.82 | 1.5007 | 9.1 | (2,0,3) |
| 64.10 | 1.4528 | 17.8 | (2,2,0) |
| 65.07 | 1.4334 | 2.4 | (1,1,4) |
| 66.31 | 1.4096 | 1.1 | (1,2,3) |
| 66.31 | 1.4096 | 1.1 | (2,1,3) |
| 71.57 | 1.3183 | 1.5 | (0,0,5) |
| 73.70 | 1.2855 | 2.6 | (0,2,4) |
Energy Properties
Formation Energy/atom
-0.38306
eV/atom
Energy/atom
-4.66063
eV/atom
Energy above Hull
0.0053
eV/atom
Uncorrected Energy
-12.1879
eV/atom
Volume/atom
15.90
ų
c/a Ratio
1.6041
Electronic Properties
Metallic
Metal
Band Gap
0
eV
Direct Gap
No
CBM
N/A
eV
Magnetic Properties
Magnetic
Yes
Total Mag. Moment
0.0083
μB
Mag. Ordering
Unknown
Mag. Sites
0
Magnetization/Volume
0.000070
μB/ų
Elastic Properties
KVRH
90.193
GPa
GVRH
54.390
GPa
Young's Modulus E
135.860
GPa
Poisson Ratio ν
0.249
Pugh Ratio K/G
1.658
Vickers Hardness Est.
-
GPa
Ductility
Ductile
Anisotropy
0.306
Lame λ
53.933
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
0.5674
Ω > 1.1 favors solid solution
Atomic Size Mismatch δr
7.593%
δr < 6.6% favors single-phase solid solution
Electronegativity Diff Δχ
0.1588
smaller = more stable mixing
VEC
3.714
valence electron concentration, affects phase stability
Mix Enthalpy ΔH_mix
-8.567
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-1025241
Reference Citation
The crystal structure and related material properties of ScGa5Fe were obtained from the Materials Project database (MP-ID: mp-1025241, 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_ScGa5Fe
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.10923626
_cell_length_b 4.10924344
_cell_length_c 6.59155537
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural ScGa5Fe
_chemical_formula_sum 'Sc1 Ga5 Fe1'
_cell_volume 111.30402938
_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 0.30604373 1.0
Ga Ga2 1 -0.00000000 0.50000000 0.69395627 1.0
Ga Ga3 1 0.50000000 0.00000000 0.30604373 1.0
Ga Ga4 1 0.50000000 -0.00000000 0.69395627 1.0
Ga Ga5 1 0.50000000 0.50000000 0.00000000 1.0
Fe Fe6 1 0.00000000 -0.00000000 0.50000000 1.0
