KMg6Sb
High-Entropy Materials HEA Traditional Materials TRAMP-ID: mp-1021297 · Space group: Amm2 (#38)
Basic Information
Formula
KMg6Sb
MP-ID
mp-1021297
Elements
3
Sites
16
Density
2.4093
g/cm³
Volume
422.75
ų
Cell a
5.1713
Å
Cell b
6.9036
Å
Cell c
11.8416
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 |
|---|---|---|---|
| 14.85 | 5.9641 | 57.3 | (0,1,1) |
| 14.96 | 5.9208 | 17.7 | (0,0,2) |
| 17.15 | 5.1713 | 11.4 | (1,0,0) |
| 22.76 | 3.9071 | 31.0 | (1,1,1) |
| 22.83 | 3.8949 | 23.7 | (1,0,2) |
| 25.81 | 3.4518 | 9.0 | (0,2,0) |
| 26.00 | 3.4267 | 7.8 | (0,1,3) |
| 29.96 | 2.9820 | 24.9 | (0,2,2) |
| 30.19 | 2.9604 | 15.8 | (0,0,4) |
| 31.15 | 2.8710 | 5.8 | (1,2,0) |
| 31.32 | 2.8565 | 20.5 | (1,1,3) |
| 34.69 | 2.5856 | 32.5 | (2,0,0) |
| 34.73 | 2.5833 | 100.0 | (1,2,2) |
| 34.92 | 2.5692 | 42.3 | (1,0,4) |
| 37.93 | 2.3723 | 11.2 | (2,1,1) |
| 37.97 | 2.3695 | 3.7 | (2,0,2) |
| 39.91 | 2.2589 | 4.6 | (0,3,1) |
| 40.13 | 2.2472 | 5.6 | (0,2,4) |
| 40.26 | 2.2402 | 5.8 | (0,1,5) |
| 43.73 | 2.0701 | 5.0 | (1,3,1) |
| 43.74 | 2.0694 | 4.2 | (2,2,0) |
| 43.86 | 2.0640 | 4.1 | (2,1,3) |
| 43.93 | 2.0610 | 6.8 | (1,2,4) |
| 44.05 | 2.0556 | 6.5 | (1,1,5) |
Energy Properties
Formation Energy/atom
0.06104
eV/atom
Energy/atom
-1.81936
eV/atom
Energy above Hull
0.2984
eV/atom
Uncorrected Energy
-1.7954
eV/atom
Volume/atom
26.42
ų
c/a Ratio
2.2899
Electronic Properties
Metallic
Metal
Band Gap
0
eV
Direct Gap
No
CBM
N/A
eV
Magnetic Properties
Magnetic
No
Total Mag. Moment
0.0037
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
0.4940
Ω > 1.1 favors solid solution
Atomic Size Mismatch δr
12.758%
δr < 6.6% favors single-phase solid solution
Electronegativity Diff Δχ
0.3122
smaller = more stable mixing
VEC
2.250
valence electron concentration, affects phase stability
Mix Enthalpy ΔH_mix
-10.490
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
C
Score
0.590
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-1021297
Reference Citation
The crystal structure and related material properties of KMg6Sb were obtained from the Materials Project database (MP-ID: mp-1021297, 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_KMg6Sb
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.17125900
_cell_length_b 6.90359200
_cell_length_c 11.84164200
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural KMg6Sb
_chemical_formula_sum 'K2 Mg12 Sb2'
_cell_volume 422.74972502
_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 0.32894900 1.0
K K1 1 0.00000000 0.00000000 0.82894900 1.0
Mg Mg2 1 0.00000000 0.25226600 0.07940600 1.0
Mg Mg3 1 0.00000000 0.74773400 0.07940600 1.0
Mg Mg4 1 0.00000000 0.50000000 0.84128000 1.0
Mg Mg5 1 0.50000000 0.27406100 0.92624400 1.0
Mg Mg6 1 0.50000000 0.72593900 0.92624400 1.0
Mg Mg7 1 0.50000000 0.50000000 0.66794000 1.0
Mg Mg8 1 0.00000000 0.75226600 0.57940600 1.0
Mg Mg9 1 0.00000000 0.24773400 0.57940600 1.0
Mg Mg10 1 0.00000000 0.00000000 0.34128000 1.0
Mg Mg11 1 0.50000000 0.77406100 0.42624400 1.0
Mg Mg12 1 0.50000000 0.22593900 0.42624400 1.0
Mg Mg13 1 0.50000000 0.00000000 0.16794000 1.0
Sb Sb14 1 0.50000000 0.50000000 0.15053000 1.0
Sb Sb15 1 0.50000000 0.00000000 0.65053000 1.0
