KMg6Bi
High-Entropy Materials HEA Traditional Materials TRAMP-ID: mp-1021294 · Space group: Amm2 (#38)
Basic Information
Formula
KMg6Bi
MP-ID
mp-1021294
Elements
3
Sites
16
Density
2.9881
g/cm³
Volume
437.80
ų
Cell a
5.2416
Å
Cell b
6.9793
Å
Cell c
11.9674
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 |
|---|---|---|---|
| 14.69 | 6.0289 | 100.0 | (0,1,1) |
| 14.80 | 5.9837 | 37.9 | (0,0,2) |
| 16.92 | 5.2416 | 27.2 | (1,0,0) |
| 22.48 | 3.9557 | 65.5 | (1,1,1) |
| 22.55 | 3.9428 | 41.2 | (1,0,2) |
| 25.53 | 3.4896 | 15.7 | (0,2,0) |
| 25.72 | 3.4633 | 20.0 | (0,1,3) |
| 29.64 | 3.0145 | 30.6 | (0,2,2) |
| 29.86 | 2.9919 | 18.1 | (0,0,4) |
| 30.78 | 2.9048 | 14.1 | (1,2,0) |
| 30.95 | 2.8896 | 37.7 | (1,1,3) |
| 34.21 | 2.6208 | 30.9 | (2,0,0) |
| 34.32 | 2.6131 | 97.8 | (1,2,2) |
| 34.52 | 2.5984 | 42.9 | (1,0,4) |
| 37.42 | 2.4035 | 21.7 | (2,1,1) |
| 37.46 | 2.4007 | 8.6 | (2,0,2) |
| 39.46 | 2.2837 | 9.6 | (0,3,1) |
| 39.68 | 2.2714 | 10.1 | (0,2,4) |
| 39.82 | 2.2640 | 9.9 | (0,1,5) |
| 43.17 | 2.0956 | 7.9 | (2,2,0) |
| 43.21 | 2.0936 | 11.5 | (1,3,1) |
| 43.29 | 2.0899 | 10.9 | (2,1,3) |
| 43.42 | 2.0841 | 13.3 | (1,2,4) |
| 43.54 | 2.0785 | 13.4 | (1,1,5) |
Energy Properties
Formation Energy/atom
0.10815
eV/atom
Energy/atom
-1.74238
eV/atom
Energy above Hull
0.2774
eV/atom
Uncorrected Energy
-1.7424
eV/atom
Volume/atom
27.36
ų
c/a Ratio
2.2831
Electronic Properties
Metallic
Metal
Band Gap
0
eV
Direct Gap
No
CBM
N/A
eV
Magnetic Properties
Magnetic
No
Total Mag. Moment
0.0044
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
0.7199
Ω > 1.1 favors solid solution
Atomic Size Mismatch δr
11.847%
δr < 6.6% favors single-phase solid solution
Electronegativity Diff Δχ
0.3038
smaller = more stable mixing
VEC
2.250
valence electron concentration, affects phase stability
Mix Enthalpy ΔH_mix
-6.816
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
0.604
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-1021294
Reference Citation
The crystal structure and related material properties of KMg6Bi were obtained from the Materials Project database (MP-ID: mp-1021294, 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_KMg6Bi
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.24163100
_cell_length_b 6.97926500
_cell_length_c 11.96740300
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural KMg6Bi
_chemical_formula_sum 'K2 Mg12 Bi2'
_cell_volume 437.80029407
_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 0.32989700 1.0
K K1 1 0.00000000 0.00000000 0.82989700 1.0
Mg Mg2 1 0.00000000 0.24704100 0.07737600 1.0
Mg Mg3 1 0.00000000 0.75295900 0.07737600 1.0
Mg Mg4 1 0.00000000 0.50000000 0.84235500 1.0
Mg Mg5 1 0.50000000 0.27528400 0.92526400 1.0
Mg Mg6 1 0.50000000 0.72471600 0.92526400 1.0
Mg Mg7 1 0.50000000 0.50000000 0.66816300 1.0
Mg Mg8 1 0.00000000 0.74704100 0.57737600 1.0
Mg Mg9 1 0.00000000 0.25295900 0.57737600 1.0
Mg Mg10 1 0.00000000 0.00000000 0.34235500 1.0
Mg Mg11 1 0.50000000 0.77528400 0.42526400 1.0
Mg Mg12 1 0.50000000 0.22471600 0.42526400 1.0
Mg Mg13 1 0.50000000 0.00000000 0.16816300 1.0
Bi Bi14 1 0.50000000 0.50000000 0.15430400 1.0
Bi Bi15 1 0.50000000 0.00000000 0.65430400 1.0
