KGa3Sn
High-Entropy Materials HEA Traditional Materials TRAMP-ID: mp-3202374 · Space group: I4mm (#107)
Basic Information
Formula
KGa3Sn
MP-ID
mp-3202374
Elements
3
Sites
5
Density
5.0476
g/cm³
Volume
120.73
ų
Cell a
6.4897
Å
Cell b
6.4897
Å
Cell c
6.4897
Å
α Angle
138.07
°
β Angle
138.07
°
γ Angle
60.80
°
Space Group
I4mm
Point Group
4mm
Crystal System
Tetragonal
Bravais Lattice
tI
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 |
|---|---|---|---|
| 15.83 | 5.5975 | 38.8 | (1,1,-1) |
| 20.71 | 4.2897 | 90.7 | (1,0,0) |
| 27.15 | 3.2839 | 17.8 | (0,0,1) |
| 30.74 | 2.9089 | 100.0 | (2,1,-1) |
| 31.59 | 2.8324 | 65.3 | (0,2,-1) |
| 31.59 | 2.8324 | 65.3 | (1,1,-2) |
| 31.98 | 2.7987 | 2.6 | (2,2,-2) |
| 38.78 | 2.3221 | 63.8 | (1,-1,-1) |
| 38.78 | 2.3221 | 63.8 | (1,-1,1) |
| 42.13 | 2.1448 | 3.5 | (0,2,0) |
| 42.13 | 2.1448 | 10.6 | (2,0,-2) |
| 42.44 | 2.1301 | 89.7 | (1,3,-2) |
| 42.44 | 2.1301 | 29.9 | (3,1,-2) |
| 44.36 | 2.0421 | 24.1 | (1,0,1) |
| 44.36 | 2.0421 | 3.4 | (2,-1,0) |
| 44.95 | 2.0168 | 21.2 | (2,3,-2) |
| 44.95 | 2.0168 | 21.2 | (3,2,-3) |
| 48.81 | 1.8658 | 5.9 | (3,3,-3) |
| 50.28 | 1.8148 | 43.2 | (2,1,0) |
| 50.28 | 1.8148 | 6.2 | (3,0,-1) |
| 51.11 | 1.7871 | 1.5 | (1,3,-1) |
| 51.11 | 1.7871 | 1.5 | (3,1,-3) |
| 56.01 | 1.6420 | 42.8 | (0,0,2) |
| 56.75 | 1.6223 | 11.8 | (4,2,-3) |
Energy Properties
Formation Energy/atom
-0.19630
eV/atom
Energy/atom
-13.21485
eV/atom
Energy above Hull
0.0000
eV/atom
Uncorrected Energy
-13.2149
eV/atom
Volume/atom
24.15
ų
c/a Ratio
1.0000
Electronic Properties
Metallic
Metal
Band Gap
0
eV
Direct Gap
No
CBM
N/A
eV
Magnetic Properties
Magnetic
No
Total Mag. Moment
0.0000
μB
Mag. Ordering
NM
Mag. Sites
0
Magnetization/Volume
0.000000
μB/ų
Elastic Properties
Elastic data not available
Feature Analysis
Composition Overview
Element Composition (atomic fraction)
Composition Info
Major / Matrix Element
Ga · 0.600
Element Family
PostTransition-Noble
Solute Fraction
0.400
Interstitial Fraction
0.000
High-Entropy Alloy Features
Composite Radar (normalized)
Element-Class Share
Mix Entropy ΔS/R
0.9503
HEA criterion (>1.0 = high entropy)
Mix Entropy ΔS
7.9005
J/mol·K
Ω Parameter
5.7619
Ω > 1.1 favors solid solution
Atomic Size Mismatch δr
21.255%
δr < 6.6% favors single-phase solid solution
Electronegativity Diff Δχ
0.4151
smaller = more stable mixing
VEC
2.800
valence electron concentration, affects phase stability
Mix Enthalpy ΔH_mix
0.480
kJ/mol; negative = exothermic mixing
Entropy Norm
0.8650
SS Former
0
Phase Tendency
IM
Traditional Material Features
ROM Blended-Feature Radar
Rating & Classification
Tier
B
Score
0.534
Family
Ga-rich Multi-Component
Matrix Element
Ga · 0.600
Related Tasks
Related computation task IDs (1)
Citation & References
Materials Project Page
https://materialsproject.org/materials/mp-3202374
Reference Citation
The crystal structure and related material properties of KGa3Sn were obtained from the Materials Project database (MP-ID: mp-3202374, 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_KGa3Sn
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 6.48965861
_cell_length_b 6.48965931
_cell_length_c 6.48965899
_cell_angle_alpha 138.06843443
_cell_angle_beta 138.06843657
_cell_angle_gamma 60.79820083
_symmetry_Int_Tables_number 1
_chemical_formula_structural KGa3Sn
_chemical_formula_sum 'K1 Ga3 Sn1'
_cell_volume 120.72615734
_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
K K0 1 0.99663718 0.99663718 0.00000000 1.0
Ga Ga1 1 0.37152788 0.37152788 1.00000000 1.0
Ga Ga2 1 0.75793907 0.25793907 0.50000000 1.0
Ga Ga3 1 0.25793907 0.75793907 0.50000000 1.0
Sn Sn4 1 0.61595580 0.61595580 0.00000000 1.0
