KMg6B
High-Entropy Materials HEA Traditional Materials TRAMP-ID: mp-1021406 · Space group: Amm2 (#38)
Basic Information
Formula
KMg6B
MP-ID
mp-1021406
Elements
3
Sites
16
Density
1.6150
g/cm³
Volume
402.52
ų
Cell a
4.5269
Å
Cell b
6.1794
Å
Cell c
14.3893
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 |
|---|---|---|---|
| 12.30 | 7.1947 | 9.9 | (0,0,2) |
| 15.61 | 5.6780 | 14.2 | (0,1,1) |
| 23.48 | 3.7890 | 16.0 | (0,1,3) |
| 24.75 | 3.5973 | 2.8 | (0,0,4) |
| 25.16 | 3.5396 | 30.8 | (1,1,1) |
| 30.77 | 2.9055 | 29.3 | (1,1,3) |
| 31.51 | 2.8390 | 44.8 | (0,2,2) |
| 31.77 | 2.8164 | 100.0 | (1,0,4) |
| 34.38 | 2.6088 | 22.2 | (0,1,5) |
| 37.39 | 2.4052 | 97.8 | (1,2,2) |
| 37.50 | 2.3982 | 4.0 | (0,0,6) |
| 39.83 | 2.2635 | 37.4 | (2,0,0) |
| 43.02 | 2.1026 | 1.8 | (2,1,1) |
| 43.48 | 2.0814 | 5.5 | (1,2,4) |
| 44.43 | 2.0390 | 2.8 | (0,3,1) |
| 46.56 | 1.9505 | 3.8 | (0,1,7) |
| 46.75 | 1.9431 | 3.9 | (2,1,3) |
| 48.02 | 1.8945 | 19.2 | (0,2,6) |
| 48.07 | 1.8927 | 3.0 | (0,3,3) |
| 49.00 | 1.8591 | 3.3 | (1,3,1) |
| 50.76 | 1.7987 | 9.2 | (0,0,8) |
| 50.98 | 1.7913 | 5.0 | (1,1,7) |
| 51.65 | 1.7698 | 21.0 | (2,2,2) |
| 52.35 | 1.7476 | 12.8 | (1,2,6) |
Energy Properties
Formation Energy/atom
0.40411
eV/atom
Energy/atom
-4.39345
eV/atom
Energy above Hull
0.4371
eV/atom
Uncorrected Energy
-1.7613
eV/atom
Volume/atom
25.16
ų
c/a Ratio
3.1786
Electronic Properties
Metallic
Metal
Band Gap
0
eV
Direct Gap
No
CBM
N/A
eV
Magnetic Properties
Magnetic
No
Total Mag. Moment
0.0039
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
0.5865
Ω > 1.1 favors solid solution
Atomic Size Mismatch δr
20.518%
δr < 6.6% favors single-phase solid solution
Electronegativity Diff Δχ
0.3094
smaller = more stable mixing
VEC
2.000
valence electron concentration, affects phase stability
Mix Enthalpy ΔH_mix
-10.720
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
0.589
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-1021406
Reference Citation
The crystal structure and related material properties of KMg6B were obtained from the Materials Project database (MP-ID: mp-1021406, 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_KMg6B
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.52689400
_cell_length_b 6.17944300
_cell_length_c 14.38933500
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural KMg6B
_chemical_formula_sum 'K2 Mg12 B2'
_cell_volume 402.52270220
_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 0.20391700 1.0
K K1 1 0.50000000 0.50000000 0.70391700 1.0
Mg Mg2 1 0.50000000 0.26648800 0.44208500 1.0
Mg Mg3 1 0.50000000 0.73351200 0.44208500 1.0
Mg Mg4 1 0.00000000 0.72595200 0.07975200 1.0
Mg Mg5 1 0.00000000 0.27404800 0.07975200 1.0
Mg Mg6 1 0.00000000 0.00000000 0.37400400 1.0
Mg Mg7 1 0.00000000 0.50000000 0.31749000 1.0
Mg Mg8 1 0.50000000 0.76648800 0.94208500 1.0
Mg Mg9 1 0.50000000 0.23351200 0.94208500 1.0
Mg Mg10 1 0.00000000 0.22595200 0.57975200 1.0
Mg Mg11 1 0.00000000 0.77404800 0.57975200 1.0
Mg Mg12 1 0.00000000 0.50000000 0.87400400 1.0
Mg Mg13 1 0.00000000 0.00000000 0.81749000 1.0
B B14 1 0.50000000 0.50000000 0.06091200 1.0
B B15 1 0.50000000 0.00000000 0.56091200 1.0
