KLiMg6
High-Entropy Materials HEA Traditional Materials TRAMP-ID: mp-1021309 · Space group: Amm2 (#38)
Basic Information
Formula
KLiMg6
MP-ID
mp-1021309
Elements
3
Sites
16
Density
1.5139
g/cm³
Volume
420.91
ų
Cell a
5.4341
Å
Cell b
6.4896
Å
Cell c
11.9356
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 |
|---|---|---|---|
| 15.54 | 5.7014 | 14.0 | (0,1,1) |
| 22.60 | 3.9336 | 19.6 | (1,1,1) |
| 26.27 | 3.3919 | 5.4 | (0,1,3) |
| 29.95 | 2.9839 | 11.7 | (0,0,4) |
| 31.08 | 2.8774 | 6.2 | (1,1,3) |
| 31.38 | 2.8507 | 26.3 | (0,2,2) |
| 32.97 | 2.7170 | 42.8 | (2,0,0) |
| 34.28 | 2.6155 | 59.8 | (1,0,4) |
| 35.56 | 2.5244 | 100.0 | (1,2,2) |
| 36.64 | 2.4528 | 3.0 | (2,1,1) |
| 40.25 | 2.2404 | 2.5 | (0,1,5) |
| 42.47 | 2.1285 | 2.0 | (0,3,1) |
| 42.64 | 2.1206 | 2.5 | (2,1,3) |
| 43.70 | 2.0712 | 1.1 | (1,1,5) |
| 45.13 | 2.0090 | 7.2 | (2,0,4) |
| 45.78 | 1.9819 | 1.1 | (1,3,1) |
| 46.15 | 1.9668 | 17.0 | (2,2,2) |
| 50.90 | 1.7939 | 1.9 | (1,3,3) |
| 52.97 | 1.7285 | 2.1 | (2,1,5) |
| 53.05 | 1.7263 | 1.5 | (3,1,1) |
| 54.07 | 1.6959 | 18.7 | (0,2,6) |
| 54.79 | 1.6756 | 1.7 | (2,3,1) |
| 56.74 | 1.6224 | 8.1 | (0,4,0) |
| 58.49 | 1.5781 | 1.2 | (1,1,7) |
Energy Properties
Formation Energy/atom
0.17735
eV/atom
Energy/atom
-4.00025
eV/atom
Energy above Hull
0.1983
eV/atom
Uncorrected Energy
-1.4143
eV/atom
Volume/atom
26.31
ų
c/a Ratio
2.1964
Electronic Properties
Metallic
Metal
Band Gap
0
eV
Direct Gap
No
CBM
N/A
eV
Magnetic Properties
Magnetic
No
Total Mag. Moment
0.0045
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
6.4505
Ω > 1.1 favors solid solution
Atomic Size Mismatch δr
12.246%
δr < 6.6% favors single-phase solid solution
Electronegativity Diff Δχ
0.1820
smaller = more stable mixing
VEC
1.750
valence electron concentration, affects phase stability
Mix Enthalpy ΔH_mix
0.750
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
0.656
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-1021309
Reference Citation
The crystal structure and related material properties of KLiMg6 were obtained from the Materials Project database (MP-ID: mp-1021309, 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_KLiMg6
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.43407700
_cell_length_b 6.48964400
_cell_length_c 11.93560900
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural KLiMg6
_chemical_formula_sum 'K2 Li2 Mg12'
_cell_volume 420.91193927
_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 0.00000000 0.16930700 1.0
K K1 1 0.50000000 0.50000000 0.66930700 1.0
Li Li2 1 0.50000000 0.50000000 0.16689600 1.0
Li Li3 1 0.50000000 0.00000000 0.66689600 1.0
Mg Mg4 1 0.50000000 0.24805900 0.41837400 1.0
Mg Mg5 1 0.50000000 0.75194100 0.41837400 1.0
Mg Mg6 1 0.00000000 0.73722700 0.07714000 1.0
Mg Mg7 1 0.00000000 0.26277300 0.07714000 1.0
Mg Mg8 1 0.00000000 0.00000000 0.34130600 1.0
Mg Mg9 1 0.00000000 0.50000000 0.33145900 1.0
Mg Mg10 1 0.50000000 0.74805900 0.91837400 1.0
Mg Mg11 1 0.50000000 0.25194100 0.91837400 1.0
Mg Mg12 1 0.00000000 0.23722700 0.57714000 1.0
Mg Mg13 1 0.00000000 0.76277300 0.57714000 1.0
Mg Mg14 1 0.00000000 0.50000000 0.84130600 1.0
Mg Mg15 1 0.00000000 0.00000000 0.83145900 1.0
