Basic Information
Formula
KMg6Ni
MP-ID
mp-1022109
Elements
3
Sites
8
Density
1.9388
g/cm³
Volume
208.66
ų
Cell a
8.0997
Å
Cell b
8.0997
Å
Cell c
4.5439
Å
α Angle
90.00
°
β Angle
90.00
°
γ Angle
135.58
°
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 |
|---|---|---|---|
| 11.80 | 7.4987 | 48.9 | (1,-1,0) |
| 15.63 | 5.6694 | 50.5 | (1,0,0) |
| 19.54 | 4.5439 | 1.9 | (0,0,1) |
| 22.88 | 3.8861 | 34.6 | (1,-1,1) |
| 22.97 | 3.8726 | 4.2 | (2,-1,0) |
| 23.73 | 3.7493 | 12.6 | (2,-2,0) |
| 25.12 | 3.5456 | 8.1 | (1,0,1) |
| 29.17 | 3.0619 | 4.0 | (1,1,0) |
| 30.33 | 2.9474 | 60.0 | (2,-1,1) |
| 30.92 | 2.8920 | 28.7 | (2,-2,1) |
| 31.56 | 2.8347 | 24.9 | (2,0,0) |
| 33.26 | 2.6937 | 41.1 | (3,-2,0) |
| 35.93 | 2.4996 | 11.0 | (3,-3,0) |
| 37.39 | 2.4051 | 100.0 | (2,0,1) |
| 37.94 | 2.3716 | 7.2 | (3,-1,0) |
| 38.87 | 2.3171 | 5.5 | (3,-2,1) |
| 39.67 | 2.2720 | 37.5 | (0,0,2) |
| 41.22 | 2.1901 | 3.2 | (3,-3,1) |
| 41.53 | 2.1744 | 4.4 | (1,-1,2) |
| 42.88 | 2.1089 | 7.4 | (1,0,2) |
| 43.02 | 2.1024 | 27.4 | (3,-1,1) |
| 44.81 | 2.0226 | 1.9 | (2,1,0) |
| 44.82 | 2.0223 | 6.8 | (4,-3,0) |
| 46.33 | 1.9596 | 1.4 | (2,-1,2) |
Energy Properties
Formation Energy/atom
0.22953
eV/atom
Energy/atom
-1.85726
eV/atom
Energy above Hull
0.2869
eV/atom
Uncorrected Energy
-1.8573
eV/atom
Volume/atom
26.08
ų
c/a Ratio
0.5610
Electronic Properties
Metallic
Metal
Band Gap
0
eV
Direct Gap
No
CBM
N/A
eV
Magnetic Properties
Magnetic
No
Total Mag. Moment
0.0013
μB
Mag. Ordering
NM
Mag. Sites
0
Magnetization/Volume
0.000010
μB/ų
Elastic Properties
Elastic data not available
Feature Analysis
Element Composition (atomic fraction)
Composition Info
Major / Matrix Element
Mg · 0.750
Element Family
Alkali-AlkEarth
Solute Fraction
0.250
Interstitial Fraction
0.000
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
0.7749
Ω > 1.1 favors solid solution
Atomic Size Mismatch δr
15.065%
δr < 6.6% favors single-phase solid solution
Electronegativity Diff Δχ
0.2735
smaller = more stable mixing
VEC
2.875
valence electron concentration, affects phase stability
Mix Enthalpy ΔH_mix
-7.500
kJ/mol; negative = exothermic mixing
Entropy Norm
0.6696
SS Former
0
Phase Tendency
IM
Related Tasks
Related computation task IDs (1)
Citation & References
Materials Project Page
https://materialsproject.org/materials/mp-1022109
Reference Citation
The crystal structure and related material properties of KMg6Ni were obtained from the Materials Project database (MP-ID: mp-1022109, 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_KMg6Ni
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 8.09970794
_cell_length_b 8.09970794
_cell_length_c 4.54392300
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 135.57741504
_symmetry_Int_Tables_number 1
_chemical_formula_structural KMg6Ni
_chemical_formula_sum 'K1 Mg6 Ni1'
_cell_volume 208.65728220
_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 0.28285300 0.71714700 0.50000000 1.0
Mg Mg1 1 0.20743400 0.29363400 0.00000000 1.0
Mg Mg2 1 0.70636600 0.79256600 0.00000000 1.0
Mg Mg3 1 0.68166700 0.31833300 0.00000000 1.0
Mg Mg4 1 0.32020200 0.15538200 0.50000000 1.0
Mg Mg5 1 0.84461800 0.67979800 0.50000000 1.0
Mg Mg6 1 0.86027400 0.13972600 0.50000000 1.0
Ni Ni7 1 0.09658600 0.90341400 0.00000000 1.0
