LaHfMg6
High-Entropy Materials HEA Traditional Materials TRAMP-ID: mp-1017455 · Space group: Amm2 (#38)
Basic Information
Formula
LaHfMg6
MP-ID
mp-1017455
Elements
3
Sites
16
Density
3.8805
g/cm³
Volume
396.45
ų
Cell a
5.2125
Å
Cell b
6.6354
Å
Cell c
11.4623
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 |
|---|---|---|---|
| 15.43 | 5.7426 | 100.0 | (0,1,1) |
| 15.46 | 5.7312 | 18.4 | (0,0,2) |
| 17.01 | 5.2125 | 1.1 | (1,0,0) |
| 23.04 | 3.8596 | 25.6 | (1,1,1) |
| 23.06 | 3.8562 | 37.9 | (1,0,2) |
| 26.87 | 3.3177 | 17.8 | (0,2,0) |
| 31.15 | 2.8713 | 21.1 | (0,2,2) |
| 31.21 | 2.8656 | 9.0 | (0,0,4) |
| 32.02 | 2.7949 | 45.1 | (1,1,3) |
| 34.41 | 2.6062 | 30.1 | (2,0,0) |
| 35.70 | 2.5150 | 80.3 | (1,2,2) |
| 35.76 | 2.5111 | 42.1 | (1,0,4) |
| 37.91 | 2.3733 | 22.4 | (2,1,1) |
| 37.92 | 2.3725 | 4.1 | (2,0,2) |
| 41.58 | 2.1717 | 8.5 | (0,3,1) |
| 41.65 | 2.1687 | 2.6 | (0,2,4) |
| 41.68 | 2.1668 | 7.6 | (0,1,5) |
| 44.19 | 2.0495 | 9.5 | (2,2,0) |
| 45.23 | 2.0047 | 4.7 | (1,3,1) |
| 45.29 | 2.0023 | 14.1 | (1,2,4) |
| 45.33 | 2.0008 | 6.1 | (1,1,5) |
| 47.09 | 1.9298 | 13.3 | (2,2,2) |
| 47.14 | 1.9281 | 5.7 | (2,0,4) |
| 47.60 | 1.9104 | 3.8 | (0,0,6) |
Energy Properties
Formation Energy/atom
0.14843
eV/atom
Energy/atom
-2.93608
eV/atom
Energy above Hull
0.2034
eV/atom
Uncorrected Energy
-2.9361
eV/atom
Volume/atom
24.78
ų
c/a Ratio
2.1990
Electronic Properties
Metallic
Metal
Band Gap
0
eV
Direct Gap
No
CBM
N/A
eV
Magnetic Properties
Magnetic
No
Total Mag. Moment
0.0077
μB
Mag. Ordering
NM
Mag. Sites
0
Magnetization/Volume
0.000020
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
0.7077
Ω > 1.1 favors solid solution
Atomic Size Mismatch δr
7.079%
δr < 6.6% favors single-phase solid solution
Electronegativity Diff Δχ
0.0691
smaller = more stable mixing
VEC
2.375
valence electron concentration, affects phase stability
Mix Enthalpy ΔH_mix
-9.979
kJ/mol; negative = exothermic mixing
Entropy Norm
0.6696
SS Former
0
Phase Tendency
IM
Traditional Material Features
ROM Blended-Feature Radar
Rating & Classification
Tier
B
Score
0.693
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-1017455
Reference Citation
The crystal structure and related material properties of LaHfMg6 were obtained from the Materials Project database (MP-ID: mp-1017455, 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_LaHfMg6
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.21248400
_cell_length_b 6.63541700
_cell_length_c 11.46234100
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural LaHfMg6
_chemical_formula_sum 'La2 Hf2 Mg12'
_cell_volume 396.44804486
_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
La La0 1 0.00000000 0.50000000 0.67186300 1.0
La La1 1 0.00000000 0.00000000 0.17186300 1.0
Hf Hf2 1 0.50000000 0.50000000 0.83467200 1.0
Hf Hf3 1 0.50000000 0.00000000 0.33467200 1.0
Mg Mg4 1 0.00000000 0.25801600 0.91600200 1.0
Mg Mg5 1 0.00000000 0.74198400 0.91600200 1.0
Mg Mg6 1 0.00000000 0.50000000 0.16506900 1.0
Mg Mg7 1 0.50000000 0.25654200 0.08096500 1.0
Mg Mg8 1 0.50000000 0.74345800 0.08096500 1.0
Mg Mg9 1 0.50000000 0.50000000 0.33446100 1.0
Mg Mg10 1 0.00000000 0.75801600 0.41600200 1.0
Mg Mg11 1 0.00000000 0.24198400 0.41600200 1.0
Mg Mg12 1 0.00000000 0.00000000 0.66506900 1.0
Mg Mg13 1 0.50000000 0.75654200 0.58096500 1.0
Mg Mg14 1 0.50000000 0.24345800 0.58096500 1.0
Mg Mg15 1 0.50000000 0.00000000 0.83446100 1.0
