Basic Information
Formula
KMg6Ti
MP-ID
mp-1021488
Elements
3
Sites
8
Density
1.9916
g/cm³
Volume
194.10
ų
Cell a
6.5781
Å
Cell b
6.5781
Å
Cell c
5.1795
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 22)
| 2θ | d (Å) | I | hkl |
|---|---|---|---|
| 15.55 | 5.6968 | 5.8 | (1,0,-1,0) |
| 23.21 | 3.8323 | 7.8 | (1,0,-1,1) |
| 27.11 | 3.2891 | 3.9 | (2,-1,-1,0) |
| 31.41 | 2.8484 | 24.6 | (2,0,-2,0) |
| 34.64 | 2.5898 | 25.3 | (0,0,0,2) |
| 35.98 | 2.4959 | 100.0 | (2,0,-2,1) |
| 38.17 | 2.3576 | 1.1 | (1,0,-1,2) |
| 44.53 | 2.0347 | 1.6 | (2,-1,-1,2) |
| 45.63 | 1.9882 | 3.9 | (3,-1,-2,1) |
| 47.45 | 1.9162 | 14.5 | (2,0,-2,2) |
| 47.90 | 1.8989 | 1.2 | (3,0,-3,0) |
| 55.91 | 1.6445 | 16.5 | (4,-2,-2,0) |
| 60.45 | 1.5314 | 1.1 | (3,0,-3,2) |
| 61.34 | 1.5113 | 1.0 | (4,-1,-3,1) |
| 62.95 | 1.4765 | 17.5 | (2,0,-2,3) |
| 65.54 | 1.4242 | 2.4 | (4,0,-4,0) |
| 67.46 | 1.3883 | 17.9 | (4,-2,-2,2) |
| 68.30 | 1.3732 | 12.7 | (4,0,-4,1) |
| 73.08 | 1.2949 | 2.4 | (0,0,0,4) |
| 76.30 | 1.2479 | 3.0 | (4,0,-4,2) |
| 81.69 | 1.1788 | 2.6 | (2,0,-2,4) |
| 89.13 | 1.0986 | 5.8 | (4,0,-4,3) |
Energy Properties
Formation Energy/atom
0.29362
eV/atom
Energy/atom
-2.05759
eV/atom
Energy above Hull
0.2936
eV/atom
Uncorrected Energy
-2.0576
eV/atom
Volume/atom
24.26
ų
c/a Ratio
0.7874
Electronic Properties
Metallic
Metal
Band Gap
0
eV
Direct Gap
No
CBM
N/A
eV
Magnetic Properties
Magnetic
No
Total Mag. Moment
0.0004
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 · 0.750
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
1.1381
Ω > 1.1 favors solid solution
Atomic Size Mismatch δr
12.597%
δr < 6.6% favors single-phase solid solution
Electronegativity Diff Δχ
0.1886
smaller = more stable mixing
VEC
2.125
valence electron concentration, affects phase stability
Mix Enthalpy ΔH_mix
5.250
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-1021488
Reference Citation
The crystal structure and related material properties of KMg6Ti were obtained from the Materials Project database (MP-ID: mp-1021488, 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_KMg6Ti
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 6.57810608
_cell_length_b 6.57810608
_cell_length_c 5.17950400
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 120.00000083
_symmetry_Int_Tables_number 1
_chemical_formula_structural KMg6Ti
_chemical_formula_sum 'K1 Mg6 Ti1'
_cell_volume 194.09777039
_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 0.66666700 0.33333300 0.00000000 1.0
Mg Mg1 1 0.84103300 0.68206600 0.50000000 1.0
Mg Mg2 1 0.31793400 0.15896700 0.50000000 1.0
Mg Mg3 1 0.84103300 0.15896700 0.50000000 1.0
Mg Mg4 1 0.17830400 0.35660900 0.00000000 1.0
Mg Mg5 1 0.64339100 0.82169600 0.00000000 1.0
Mg Mg6 1 0.17830400 0.82169600 0.00000000 1.0
Ti Ti7 1 0.33333300 0.66666700 0.50000000 1.0
