KMg6Si
High-Entropy Materials HEA Traditional Materials TRAMP-ID: mp-1021360 · Space group: Amm2 (#38)
Basic Information
Formula
KMg6Si
MP-ID
mp-1021360
Elements
3
Sites
16
Density
1.7077
g/cm³
Volume
414.27
ų
Cell a
4.6374
Å
Cell b
6.2985
Å
Cell c
14.1831
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 |
|---|---|---|---|
| 12.48 | 7.0915 | 5.0 | (0,0,2) |
| 15.39 | 5.7564 | 10.5 | (0,1,1) |
| 22.91 | 3.8812 | 11.0 | (1,0,2) |
| 23.53 | 3.7811 | 1.1 | (0,1,3) |
| 24.65 | 3.6113 | 7.2 | (1,1,1) |
| 25.12 | 3.5458 | 4.2 | (0,0,4) |
| 30.50 | 2.9305 | 41.9 | (1,1,3) |
| 31.07 | 2.8782 | 46.6 | (0,2,2) |
| 31.77 | 2.8168 | 69.1 | (1,0,4) |
| 34.68 | 2.5864 | 22.9 | (0,1,5) |
| 36.75 | 2.4455 | 100.0 | (1,2,2) |
| 38.07 | 2.3639 | 6.1 | (0,0,6) |
| 38.22 | 2.3546 | 1.7 | (0,2,4) |
| 38.84 | 2.3187 | 39.3 | (2,0,0) |
| 39.91 | 2.2589 | 5.6 | (1,1,5) |
| 42.01 | 2.1508 | 1.2 | (2,1,1) |
| 42.95 | 2.1060 | 2.9 | (1,0,6) |
| 43.09 | 2.0995 | 10.1 | (1,2,4) |
| 46.81 | 1.9406 | 1.4 | (2,0,4) |
| 47.12 | 1.9288 | 8.3 | (0,1,7) |
| 48.00 | 1.8955 | 1.2 | (1,3,1) |
| 48.13 | 1.8905 | 5.8 | (0,2,6) |
| 50.55 | 1.8057 | 21.9 | (2,2,2) |
| 51.30 | 1.7809 | 6.7 | (1,1,7) |
Energy Properties
Formation Energy/atom
0.19587
eV/atom
Energy/atom
-1.84657
eV/atom
Energy above Hull
0.2366
eV/atom
Uncorrected Energy
-1.8555
eV/atom
Volume/atom
25.89
ų
c/a Ratio
3.0584
Electronic Properties
Metallic
Metal
Band Gap
0
eV
Direct Gap
No
CBM
N/A
eV
Magnetic Properties
Magnetic
No
Total Mag. Moment
0.0036
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
0.125
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
0.7708
Ω > 1.1 favors solid solution
Atomic Size Mismatch δr
16.044%
δr < 6.6% favors single-phase solid solution
Electronegativity Diff Δχ
0.2709
smaller = more stable mixing
VEC
2.125
valence electron concentration, affects phase stability
Mix Enthalpy ΔH_mix
-7.500
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
0.631
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-1021360
Reference Citation
The crystal structure and related material properties of KMg6Si were obtained from the Materials Project database (MP-ID: mp-1021360, 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_KMg6Si
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.63742400
_cell_length_b 6.29852400
_cell_length_c 14.18307200
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural KMg6Si
_chemical_formula_sum 'K2 Mg12 Si2'
_cell_volume 414.27230564
_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 0.00000000 0.50000000 0.28771200 1.0
K K1 1 0.00000000 0.00000000 0.78771200 1.0
Mg Mg2 1 0.00000000 0.24698600 0.07725600 1.0
Mg Mg3 1 0.00000000 0.75301400 0.07725600 1.0
Mg Mg4 1 0.00000000 0.00000000 0.36040300 1.0
Mg Mg5 1 0.50000000 0.74772000 0.44606000 1.0
Mg Mg6 1 0.50000000 0.25228000 0.44606000 1.0
Mg Mg7 1 0.50000000 0.00000000 0.19274400 1.0
Mg Mg8 1 0.00000000 0.74698600 0.57725600 1.0
Mg Mg9 1 0.00000000 0.25301400 0.57725600 1.0
Mg Mg10 1 0.00000000 0.50000000 0.86040300 1.0
Mg Mg11 1 0.50000000 0.24772000 0.94606000 1.0
Mg Mg12 1 0.50000000 0.75228000 0.94606000 1.0
Mg Mg13 1 0.50000000 0.50000000 0.69274400 1.0
Si Si14 1 0.50000000 0.50000000 0.11250900 1.0
Si Si15 1 0.50000000 0.00000000 0.61250900 1.0
