LiHfMg6
High-Entropy Materials HEA Traditional Materials TRAMP-ID: mp-1017486 · Space group: Amm2 (#38)
Basic Information
Formula
LiHfMg6
MP-ID
mp-1017486
Elements
3
Sites
16
Density
3.0925
g/cm³
Volume
355.74
ų
Cell a
5.0353
Å
Cell b
6.4518
Å
Cell c
10.9503
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 |
|---|---|---|---|
| 15.94 | 5.5587 | 100.0 | (0,1,1) |
| 16.19 | 5.4752 | 27.8 | (0,0,2) |
| 17.61 | 5.0353 | 22.2 | (1,0,0) |
| 23.84 | 3.7319 | 78.2 | (1,1,1) |
| 24.01 | 3.7063 | 21.1 | (1,0,2) |
| 27.65 | 3.2259 | 7.8 | (0,2,0) |
| 28.09 | 3.1769 | 26.3 | (0,1,3) |
| 32.21 | 2.7794 | 25.5 | (0,2,2) |
| 32.71 | 2.7376 | 12.7 | (0,0,4) |
| 32.98 | 2.7163 | 9.9 | (1,2,0) |
| 33.35 | 2.6868 | 33.7 | (1,1,3) |
| 35.66 | 2.5177 | 27.3 | (2,0,0) |
| 36.94 | 2.4333 | 78.3 | (1,2,2) |
| 37.39 | 2.4051 | 37.1 | (1,0,4) |
| 39.28 | 2.2934 | 21.8 | (2,1,1) |
| 39.39 | 2.2874 | 6.4 | (2,0,2) |
| 42.85 | 2.1103 | 8.5 | (0,3,1) |
| 43.35 | 2.0873 | 4.5 | (0,2,4) |
| 43.65 | 2.0738 | 8.0 | (0,1,5) |
| 45.71 | 1.9848 | 4.1 | (2,2,0) |
| 46.00 | 1.9732 | 13.9 | (2,1,3) |
| 46.67 | 1.9463 | 13.4 | (1,3,1) |
| 47.13 | 1.9282 | 8.2 | (1,2,4) |
| 47.41 | 1.9176 | 12.9 | (1,1,5) |
Energy Properties
Formation Energy/atom
0.15443
eV/atom
Energy/atom
-2.55169
eV/atom
Energy above Hull
0.1791
eV/atom
Uncorrected Energy
-2.5517
eV/atom
Volume/atom
22.23
ų
c/a Ratio
2.1747
Electronic Properties
Metallic
Metal
Band Gap
0
eV
Direct Gap
No
CBM
N/A
eV
Magnetic Properties
Magnetic
No
Total Mag. Moment
0.6917
μB
Mag. Ordering
NM
Mag. Sites
0
Magnetization/Volume
0.001940
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
0.000
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
1.6437
Ω > 1.1 favors solid solution
Atomic Size Mismatch δr
1.648%
δr < 6.6% favors single-phase solid solution
Electronegativity Diff Δχ
0.1087
smaller = more stable mixing
VEC
2.125
valence electron concentration, affects phase stability
Mix Enthalpy ΔH_mix
-3.952
kJ/mol; negative = exothermic mixing
Entropy Norm
0.6696
SS Former
1
Phase Tendency
SS
Traditional Material Features
ROM Blended-Feature Radar
Rating & Classification
Tier
B
Score
0.709
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-1017486
Reference Citation
The crystal structure and related material properties of LiHfMg6 were obtained from the Materials Project database (MP-ID: mp-1017486, 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_LiHfMg6
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.03532100
_cell_length_b 6.45180500
_cell_length_c 10.95033300
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural LiHfMg6
_chemical_formula_sum 'Li2 Hf2 Mg12'
_cell_volume 355.74247393
_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
Li Li0 1 0.50000000 0.00000000 0.83578900 1.0
Li Li1 1 0.50000000 0.50000000 0.33578900 1.0
Hf Hf2 1 0.50000000 0.00000000 0.33495700 1.0
Hf Hf3 1 0.50000000 0.50000000 0.83495700 1.0
Mg Mg4 1 0.50000000 0.25537900 0.58159200 1.0
Mg Mg5 1 0.50000000 0.74462100 0.58159200 1.0
Mg Mg6 1 0.00000000 0.24916600 0.41446900 1.0
Mg Mg7 1 0.00000000 0.75083400 0.41446900 1.0
Mg Mg8 1 0.00000000 0.00000000 0.66793700 1.0
Mg Mg9 1 0.00000000 0.00000000 0.16919900 1.0
Mg Mg10 1 0.50000000 0.75537900 0.08159200 1.0
Mg Mg11 1 0.50000000 0.24462100 0.08159200 1.0
Mg Mg12 1 0.00000000 0.74916600 0.91446900 1.0
Mg Mg13 1 0.00000000 0.25083400 0.91446900 1.0
Mg Mg14 1 0.00000000 0.50000000 0.16793700 1.0
Mg Mg15 1 0.00000000 0.50000000 0.66919900 1.0
