Sc3(Ga3Fe)2
High-Entropy Materials HEA Traditional Materials TRAMP-ID: mp-30701 · Space group: Pnma (#62)
Basic Information
Formula
Sc3(Ga3Fe)2
MP-ID
mp-30701
Elements
3
Sites
44
Density
6.1664
g/cm³
Volume
716.19
ų
Cell a
8.1545
Å
Cell b
8.4224
Å
Cell c
10.4279
Å
α Angle
90.00
°
β Angle
90.00
°
γ Angle
90.00
°
Space Group
Pnma
Point Group
mmm
Crystal System
Orthorhombic
Bravais Lattice
oP
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 |
|---|---|---|---|
| 13.51 | 6.5522 | 39.1 | (0,1,1) |
| 17.36 | 5.1077 | 14.9 | (1,1,1) |
| 20.22 | 4.3928 | 10.4 | (1,0,2) |
| 21.10 | 4.2112 | 1.6 | (0,2,0) |
| 21.80 | 4.0772 | 16.2 | (2,0,0) |
| 23.43 | 3.7973 | 3.2 | (2,0,1) |
| 25.29 | 3.5219 | 13.3 | (1,2,1) |
| 25.74 | 3.4617 | 7.0 | (2,1,1) |
| 27.22 | 3.2761 | 2.4 | (0,2,2) |
| 27.77 | 3.2131 | 7.0 | (0,1,3) |
| 27.90 | 3.1976 | 2.7 | (1,0,3) |
| 29.77 | 3.0010 | 1.0 | (2,1,2) |
| 29.89 | 2.9894 | 1.2 | (1,1,3) |
| 31.73 | 2.8201 | 3.5 | (2,2,1) |
| 33.04 | 2.7110 | 3.5 | (0,3,1) |
| 34.09 | 2.6303 | 2.8 | (3,0,1) |
| 34.40 | 2.6070 | 14.9 | (0,0,4) |
| 35.14 | 2.5538 | 38.1 | (2,2,2) |
| 35.57 | 2.5236 | 14.4 | (2,1,3) |
| 35.76 | 2.5107 | 18.9 | (3,1,1) |
| 36.17 | 2.4832 | 13.2 | (1,0,4) |
| 37.31 | 2.4103 | 53.9 | (3,0,2) |
| 37.77 | 2.3818 | 49.5 | (1,1,4) |
| 38.04 | 2.3656 | 100.0 | (1,3,2) |
Energy Properties
Formation Energy/atom
-0.47768
eV/atom
Energy/atom
-5.39641
eV/atom
Energy above Hull
0.0157
eV/atom
Uncorrected Energy
-5.3964
eV/atom
Volume/atom
16.28
ų
c/a Ratio
1.2788
Electronic Properties
Metallic
Metal
Band Gap
0
eV
Direct Gap
No
CBM
N/A
eV
Magnetic Properties
Magnetic
Yes
Total Mag. Moment
12.0061
μB
Mag. Ordering
FM
Mag. Sites
8
Magnetization/Volume
0.016760
μB/ų
Elastic Properties
Elastic data not available
Feature Analysis
Composition Overview
Element Composition (atomic fraction)
Composition Info
Major / Matrix Element
Ga · 0.545
Element Family
PostTransition-Noble
Solute Fraction
0.455
Interstitial Fraction
0.000
High-Entropy Alloy Features
Composite Radar (normalized)
Element-Class Share
Mix Entropy ΔS/R
0.9949
HEA criterion (>1.0 = high entropy)
Mix Entropy ΔS
8.2718
J/mol·K
Ω Parameter
0.5483
Ω > 1.1 favors solid solution
Atomic Size Mismatch δr
9.553%
δr < 6.6% favors single-phase solid solution
Electronegativity Diff Δχ
0.2028
smaller = more stable mixing
VEC
3.909
valence electron concentration, affects phase stability
Mix Enthalpy ΔH_mix
-14.922
kJ/mol; negative = exothermic mixing
Entropy Norm
0.9056
SS Former
0
Phase Tendency
IM
Traditional Material Features
ROM Blended-Feature Radar
Rating & Classification
Tier
B
Score
0.497
Family
Ga-rich Multi-Component
Matrix Element
Ga · 0.545
Related Tasks
Citation & References
Materials Project Page
https://materialsproject.org/materials/mp-30701
Reference Citation
The crystal structure and related material properties of Sc3(Ga3Fe)2 were obtained from the Materials Project database (MP-ID: mp-30701, 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_Sc3(Ga3Fe)2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 8.15447900
_cell_length_b 8.42243900
_cell_length_c 10.42789000
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural Sc3(Ga3Fe)2
_chemical_formula_sum 'Sc12 Ga24 Fe8'
_cell_volume 716.19376231
_cell_formula_units_Z 4
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 0.56742300 0.94768300 0.13988500 1.0
Sc Sc1 1 0.53987100 0.25000000 0.56416700 1.0
Sc Sc2 1 0.03987100 0.25000000 0.93583300 1.0
Sc Sc3 1 0.46012900 0.75000000 0.43583300 1.0
Sc Sc4 1 0.96012900 0.75000000 0.06416700 1.0
Sc Sc5 1 0.06742300 0.94768300 0.36011500 1.0
Sc Sc6 1 0.56742300 0.55231700 0.13988500 1.0
Sc Sc7 1 0.93257700 0.44768300 0.63988500 1.0
Sc Sc8 1 0.06742300 0.55231700 0.36011500 1.0
Sc Sc9 1 0.43257700 0.05231700 0.86011500 1.0
Sc Sc10 1 0.43257700 0.44768300 0.86011500 1.0
Sc Sc11 1 0.93257700 0.05231700 0.63988500 1.0
Ga Ga12 1 0.11597800 0.58879200 0.84355600 1.0
Ga Ga13 1 0.11597800 0.91120800 0.84355600 1.0
Ga Ga14 1 0.61597800 0.58879200 0.65644400 1.0
Ga Ga15 1 0.88402200 0.41120800 0.15644400 1.0
Ga Ga16 1 0.29547600 0.50571800 0.58716800 1.0
Ga Ga17 1 0.79547600 0.99428200 0.91283200 1.0
Ga Ga18 1 0.70452400 0.00571800 0.41283200 1.0
Ga Ga19 1 0.20452400 0.49428200 0.08716800 1.0
Ga Ga20 1 0.70452400 0.49428200 0.41283200 1.0
Ga Ga21 1 0.20452400 0.00571800 0.08716800 1.0
Ga Ga22 1 0.29547600 0.99428200 0.58716800 1.0
Ga Ga23 1 0.79547600 0.50571800 0.91283200 1.0
Ga Ga24 1 0.61597800 0.91120800 0.65644400 1.0
Ga Ga25 1 0.88402200 0.08879200 0.15644400 1.0
Ga Ga26 1 0.38402200 0.41120800 0.34355600 1.0
Ga Ga27 1 0.09843000 0.75000000 0.59080900 1.0
Ga Ga28 1 0.59843000 0.75000000 0.90919100 1.0
Ga Ga29 1 0.90157000 0.25000000 0.40919100 1.0
Ga Ga30 1 0.40157000 0.25000000 0.09080900 1.0
Ga Ga31 1 0.77983200 0.75000000 0.28431800 1.0
Ga Ga32 1 0.27983200 0.75000000 0.21568200 1.0
Ga Ga33 1 0.22016800 0.25000000 0.71568200 1.0
Ga Ga34 1 0.72016800 0.25000000 0.78431800 1.0
Ga Ga35 1 0.38402200 0.08879200 0.34355600 1.0
Fe Fe36 1 0.31764800 0.75000000 0.97770000 1.0
Fe Fe37 1 0.81764800 0.75000000 0.52230000 1.0
Fe Fe38 1 0.68235200 0.25000000 0.02230000 1.0
Fe Fe39 1 0.18235200 0.25000000 0.47770000 1.0
Fe Fe40 1 0.36289900 0.75000000 0.73592300 1.0
Fe Fe41 1 0.86289900 0.75000000 0.76407700 1.0
Fe Fe42 1 0.63710100 0.25000000 0.26407700 1.0
Fe Fe43 1 0.13710100 0.25000000 0.23592300 1.0
