KMg6Sn
High-Entropy Materials HEA Traditional Materials TRAMP-ID: mp-1021418 · Space group: Amm2 (#38)
Basic Information
Formula
KMg6Sn
MP-ID
mp-1021418
Elements
3
Sites
16
Density
2.3916
g/cm³
Volume
421.65
ų
Cell a
5.2647
Å
Cell b
6.8259
Å
Cell c
11.7333
Å
α Angle
90.00
°
β Angle
90.00
°
γ Angle
90.00
°
Space Group
Amm2
Point Group
mm2
Crystal System
Orthorhombic
Bravais Lattice
oC
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 |
|---|---|---|---|
| 15.02 | 5.9001 | 52.8 | (0,1,1) |
| 15.10 | 5.8666 | 16.6 | (0,0,2) |
| 16.84 | 5.2647 | 11.4 | (1,0,0) |
| 22.64 | 3.9282 | 29.7 | (1,1,1) |
| 22.69 | 3.9183 | 22.2 | (1,0,2) |
| 26.11 | 3.4130 | 8.5 | (0,2,0) |
| 26.26 | 3.3935 | 8.0 | (0,1,3) |
| 30.30 | 2.9501 | 25.0 | (0,2,2) |
| 30.47 | 2.9333 | 15.7 | (0,0,4) |
| 31.23 | 2.8638 | 5.7 | (1,2,0) |
| 31.36 | 2.8523 | 20.3 | (1,1,3) |
| 34.06 | 2.6324 | 34.2 | (2,0,0) |
| 34.86 | 2.5736 | 100.0 | (1,2,2) |
| 35.02 | 2.5624 | 44.2 | (1,0,4) |
| 37.41 | 2.4040 | 11.7 | (2,1,1) |
| 37.45 | 2.4017 | 4.0 | (2,0,2) |
| 40.38 | 2.2337 | 4.4 | (0,3,1) |
| 40.55 | 2.2246 | 4.6 | (0,2,4) |
| 40.66 | 2.2192 | 5.2 | (0,1,5) |
| 43.41 | 2.0844 | 4.3 | (2,2,0) |
| 43.51 | 2.0800 | 4.7 | (2,1,3) |
| 44.04 | 2.0563 | 5.7 | (1,3,1) |
| 44.20 | 2.0492 | 6.7 | (1,2,4) |
| 44.29 | 2.0449 | 5.9 | (1,1,5) |
Energy Properties
Formation Energy/atom
0.12848
eV/atom
Energy/atom
-1.73699
eV/atom
Energy above Hull
0.2049
eV/atom
Uncorrected Energy
-1.7370
eV/atom
Volume/atom
26.35
ų
c/a Ratio
2.2287
Electronic Properties
Metallic
Metal
Band Gap
0
eV
Direct Gap
No
CBM
N/A
eV
Magnetic Properties
Magnetic
No
Total Mag. Moment
0.0032
μB
Mag. Ordering
NM
Mag. Sites
0
Magnetization/Volume
0.000010
μB/ų
Elastic Properties
Elastic data not available
Feature Analysis
Composition Overview
Element Composition (atomic fraction)
Composition Info
Major / Matrix Element
Mg · 0.750
Element Family
Alkali-AlkEarth
Solute Fraction
0.250
Interstitial Fraction
0.000
High-Entropy Alloy Features
Composite Radar (normalized)
Element-Class Share
Mix Entropy ΔS/R
0.7356
HEA criterion (>1.0 = high entropy)
Mix Entropy ΔS
6.1160
J/mol·K
Ω Parameter
0.8129
Ω > 1.1 favors solid solution
Atomic Size Mismatch δr
12.310%
δr < 6.6% favors single-phase solid solution
Electronegativity Diff Δχ
0.2871
smaller = more stable mixing
VEC
2.125
valence electron concentration, affects phase stability
Mix Enthalpy ΔH_mix
-6.000
kJ/mol; negative = exothermic mixing
Entropy Norm
0.6696
SS Former
0
Phase Tendency
IM
Traditional Material Features
ROM Blended-Feature Radar
Rating & Classification
Tier
B
Score
0.652
Family
Mg-based Alloy
Matrix Element
Mg · 0.750
Related Tasks
Related computation task IDs (1)
Citation & References
Materials Project Page
https://materialsproject.org/materials/mp-1021418
Reference Citation
The crystal structure and related material properties of KMg6Sn were obtained from the Materials Project database (MP-ID: mp-1021418, 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_KMg6Sn
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.26472100
_cell_length_b 6.82592000
_cell_length_c 11.73326900
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural KMg6Sn
_chemical_formula_sum 'K2 Mg12 Sn2'
_cell_volume 421.65337667
_cell_formula_units_Z 2
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 0.50000000 0.50000000 0.16769800 1.0
K K1 1 0.50000000 0.00000000 0.66769800 1.0
Mg Mg2 1 0.00000000 0.23159100 0.07807900 1.0
Mg Mg3 1 0.00000000 0.76840900 0.07807900 1.0
Mg Mg4 1 0.00000000 0.50000000 0.83275300 1.0
Mg Mg5 1 0.50000000 0.24515200 0.91831600 1.0
Mg Mg6 1 0.50000000 0.75484800 0.91831600 1.0
Mg Mg7 1 0.50000000 0.50000000 0.66260300 1.0
Mg Mg8 1 0.00000000 0.73159100 0.57807900 1.0
Mg Mg9 1 0.00000000 0.26840900 0.57807900 1.0
Mg Mg10 1 0.00000000 0.00000000 0.33275300 1.0
Mg Mg11 1 0.50000000 0.74515200 0.41831600 1.0
Mg Mg12 1 0.50000000 0.25484800 0.41831600 1.0
Mg Mg13 1 0.50000000 0.00000000 0.16260300 1.0
Sn Sn14 1 0.00000000 0.50000000 0.34415600 1.0
Sn Sn15 1 0.00000000 0.00000000 0.84415600 1.0
