Basic Information
Formula
KMg14Ni
MP-ID
mp-1028366
Elements
3
Sites
16
Density
1.9608
g/cm³
Volume
370.99
ų
Cell a
6.3795
Å
Cell b
6.3795
Å
Cell c
10.5258
Å
α Angle
90.00
°
β Angle
90.00
°
γ Angle
120.00
°
Space Group
P-6m2
Point Group
-6m2
Crystal System
Hexagonal
Bravais Lattice
hP
Stability
No
Packing Fraction
0.7405
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 |
|---|---|---|---|
| 8.40 | 10.5258 | 12.4 | (0,0,0,1) |
| 16.04 | 5.5248 | 13.4 | (1,0,-1,0) |
| 16.85 | 5.2629 | 4.9 | (0,0,0,2) |
| 18.13 | 4.8919 | 5.4 | (1,0,-1,1) |
| 23.34 | 3.8107 | 5.9 | (1,0,-1,2) |
| 23.34 | 3.8107 | 3.0 | (0,1,-1,2) |
| 27.97 | 3.1898 | 1.0 | (2,-1,-1,0) |
| 27.97 | 3.1898 | 2.1 | (1,1,-2,0) |
| 30.17 | 2.9618 | 2.1 | (1,0,-1,3) |
| 32.41 | 2.7624 | 38.5 | (2,0,-2,0) |
| 32.83 | 2.7279 | 3.5 | (2,-1,-1,2) |
| 34.07 | 2.6314 | 35.9 | (0,0,0,4) |
| 36.74 | 2.4460 | 100.0 | (2,0,-2,2) |
| 36.74 | 2.4460 | 50.0 | (0,2,-2,2) |
| 37.87 | 2.3757 | 2.4 | (1,0,-1,4) |
| 38.13 | 2.3602 | 3.2 | (2,-1,-1,3) |
| 41.61 | 2.1704 | 5.0 | (2,0,-2,3) |
| 42.96 | 2.1052 | 1.8 | (0,0,0,5) |
| 44.22 | 2.0483 | 1.6 | (3,-1,-2,1) |
| 44.64 | 2.0299 | 2.3 | (2,-1,-1,4) |
| 46.14 | 1.9672 | 2.4 | (1,0,-1,5) |
| 46.80 | 1.9410 | 2.4 | (3,-1,-2,2) |
| 46.80 | 1.9410 | 1.2 | (1,2,-3,2) |
| 47.73 | 1.9053 | 22.7 | (2,0,-2,4) |
Energy Properties
Formation Energy/atom
0.16666
eV/atom
Energy/atom
-1.69197
eV/atom
Energy above Hull
0.1954
eV/atom
Uncorrected Energy
-1.6920
eV/atom
Volume/atom
23.19
ų
c/a Ratio
1.6499
Electronic Properties
Metallic
Metal
Band Gap
0
eV
Direct Gap
No
CBM
N/A
eV
Magnetic Properties
Magnetic
No
Total Mag. Moment
0.0000
μB
Mag. Ordering
NM
Mag. Sites
0
Magnetization/Volume
0.000000
μB/ų
Elastic Properties
Elastic data not available
Feature Analysis
Element Composition (atomic fraction)
Composition Info
Major / Matrix Element
Mg · 0.875
Element Family
Alkali-AlkEarth
Solute Fraction
0.125
Interstitial Fraction
0.000
Composite Radar (normalized)
Element-Class Share
Mix Entropy ΔS/R
0.4634
HEA criterion (>1.0 = high entropy)
Mix Entropy ΔS
3.8528
J/mol·K
Ω Parameter
0.8249
Ω > 1.1 favors solid solution
Atomic Size Mismatch δr
10.792%
δr < 6.6% favors single-phase solid solution
Electronegativity Diff Δχ
0.1935
smaller = more stable mixing
VEC
2.438
valence electron concentration, affects phase stability
Mix Enthalpy ΔH_mix
-4.375
kJ/mol; negative = exothermic mixing
Entropy Norm
0.4218
SS Former
0
Phase Tendency
IM
Related Tasks
Related computation task IDs (1)
Citation & References
Materials Project Page
https://materialsproject.org/materials/mp-1028366
Reference Citation
The crystal structure and related material properties of KMg14Ni were obtained from the Materials Project database (MP-ID: mp-1028366, 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_KMg14Ni
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 6.37952109
_cell_length_b 6.37952059
_cell_length_c 10.52576401
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 120.00000256
_symmetry_Int_Tables_number 1
_chemical_formula_structural KMg14Ni
_chemical_formula_sum 'K1 Mg14 Ni1'
_cell_volume 370.98843391
_cell_formula_units_Z 1
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 0.16666700 0.33333300 0.62500000 1.0
Mg Mg1 1 0.15567770 0.82783835 0.12500000 1.0
Mg Mg2 1 0.17331502 0.83665701 0.62500000 1.0
Mg Mg3 1 0.67216165 0.34432230 0.12500000 1.0
Mg Mg4 1 0.66334299 0.32668498 0.62500000 1.0
Mg Mg5 1 0.67216165 0.82783835 0.12500000 1.0
Mg Mg6 1 0.66334299 0.83665701 0.62500000 1.0
Mg Mg7 1 0.32973910 0.17026090 0.34602020 1.0
Mg Mg8 1 0.32973910 0.17026090 0.90397980 1.0
Mg Mg9 1 0.32973910 0.65947920 0.34602020 1.0
Mg Mg10 1 0.32973910 0.65947920 0.90397980 1.0
Mg Mg11 1 0.84052080 0.17026090 0.34602020 1.0
Mg Mg12 1 0.84052080 0.17026090 0.90397980 1.0
Mg Mg13 1 0.83333300 0.66666700 0.38437507 1.0
Mg Mg14 1 0.83333300 0.66666700 0.86562493 1.0
Ni Ni15 1 0.16666700 0.33333300 0.12500000 1.0
