Basic Information
Formula
KMg6Zr
MP-ID
mp-1022584
Elements
3
Sites
8
Density
2.2875
g/cm³
Volume
200.46
ų
Cell a
6.6652
Å
Cell b
6.6652
Å
Cell c
5.2105
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 |
|---|---|---|---|
| 15.35 | 5.7722 | 28.5 | (1,0,-1,0) |
| 17.02 | 5.2105 | 4.5 | (0,0,0,1) |
| 22.99 | 3.8678 | 27.2 | (1,0,-1,1) |
| 26.75 | 3.3326 | 8.4 | (2,-1,-1,0) |
| 26.75 | 3.3326 | 4.2 | (1,1,-2,0) |
| 30.99 | 2.8861 | 26.6 | (2,0,-2,0) |
| 31.88 | 2.8075 | 6.0 | (2,-1,-1,1) |
| 34.42 | 2.6053 | 24.5 | (0,0,0,2) |
| 35.56 | 2.5247 | 100.0 | (2,0,-2,1) |
| 37.89 | 2.3746 | 6.0 | (1,0,-1,2) |
| 41.39 | 2.1817 | 2.9 | (3,-1,-2,0) |
| 44.12 | 2.0525 | 6.0 | (2,-1,-1,2) |
| 45.05 | 2.0124 | 8.2 | (3,-1,-2,1) |
| 45.05 | 2.0124 | 4.1 | (2,1,-3,1) |
| 46.99 | 1.9339 | 16.0 | (2,0,-2,2) |
| 47.24 | 1.9241 | 1.8 | (3,0,-3,0) |
| 50.57 | 1.8049 | 1.7 | (3,0,-3,1) |
| 54.89 | 1.6727 | 2.6 | (3,-1,-2,2) |
| 55.12 | 1.6663 | 16.9 | (4,-2,-2,0) |
| 55.23 | 1.6632 | 2.2 | (1,0,-1,3) |
| 57.57 | 1.6009 | 1.9 | (4,-1,-3,0) |
| 58.12 | 1.5871 | 1.1 | (4,-2,-2,1) |
| 59.75 | 1.5477 | 1.7 | (3,0,-3,2) |
| 60.50 | 1.5303 | 4.0 | (4,-1,-3,1) |
Energy Properties
Formation Energy/atom
0.20508
eV/atom
Energy/atom
-2.22766
eV/atom
Energy above Hull
0.2051
eV/atom
Uncorrected Energy
-2.2277
eV/atom
Volume/atom
25.06
ų
c/a Ratio
0.7818
Electronic Properties
Metallic
Metal
Band Gap
0
eV
Direct Gap
No
CBM
N/A
eV
Magnetic Properties
Magnetic
No
Total Mag. Moment
0.1804
μB
Mag. Ordering
NM
Mag. Sites
0
Magnetization/Volume
0.000900
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
2.7191
Ω > 1.1 favors solid solution
Atomic Size Mismatch δr
11.847%
δr < 6.6% favors single-phase solid solution
Electronegativity Diff Δχ
0.1631
smaller = more stable mixing
VEC
2.125
valence electron concentration, affects phase stability
Mix Enthalpy ΔH_mix
-2.250
kJ/mol; negative = exothermic mixing
Entropy Norm
0.6696
SS Former
0
Phase Tendency
IM
Related Tasks
Citation & References
Materials Project Page
https://materialsproject.org/materials/mp-1022584
Reference Citation
The crystal structure and related material properties of KMg6Zr were obtained from the Materials Project database (MP-ID: mp-1022584, 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_KMg6Zr
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 6.66515427
_cell_length_b 6.66515427
_cell_length_c 5.21052900
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 120.00000272
_symmetry_Int_Tables_number 1
_chemical_formula_structural KMg6Zr
_chemical_formula_sum 'K1 Mg6 Zr1'
_cell_volume 200.46236490
_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 0.00000000 0.00000000 0.50000000 1.0
Mg Mg1 1 0.64535100 0.82267500 0.00000000 1.0
Mg Mg2 1 0.17732500 0.35464900 0.00000000 1.0
Mg Mg3 1 0.17732500 0.82267500 0.00000000 1.0
Mg Mg4 1 0.97908000 0.48954000 0.50000000 1.0
Mg Mg5 1 0.51046000 0.02092000 0.50000000 1.0
Mg Mg6 1 0.51046000 0.48954000 0.50000000 1.0
Zr Zr7 1 0.66666700 0.33333300 0.00000000 1.0
