HfMg6B
High-Entropy Materials HEA Traditional Materials TRAMP-ID: mp-1017247 · Space group: Amm2 (#38)
Basic Information
Formula
HfMg6B
MP-ID
mp-1017247
Elements
3
Sites
16
Density
3.4222
g/cm³
Volume
325.23
ų
Cell a
4.6974
Å
Cell b
6.2979
Å
Cell c
10.9934
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 |
|---|---|---|---|
| 16.12 | 5.4967 | 68.5 | (0,0,2) |
| 16.22 | 5.4647 | 100.0 | (0,1,1) |
| 18.89 | 4.6974 | 47.6 | (1,0,0) |
| 24.93 | 3.5711 | 33.0 | (1,0,2) |
| 25.00 | 3.5622 | 89.7 | (1,1,1) |
| 28.17 | 3.1673 | 39.5 | (0,1,3) |
| 28.34 | 3.1489 | 11.5 | (0,2,0) |
| 32.58 | 2.7484 | 16.3 | (0,0,4) |
| 32.78 | 2.7323 | 52.4 | (0,2,2) |
| 34.14 | 2.6261 | 27.3 | (1,1,3) |
| 34.28 | 2.6156 | 22.4 | (1,2,0) |
| 37.93 | 2.3722 | 59.9 | (1,0,4) |
| 38.10 | 2.3618 | 98.5 | (1,2,2) |
| 38.32 | 2.3487 | 33.6 | (2,0,0) |
| 41.82 | 2.1598 | 12.7 | (2,0,2) |
| 41.86 | 2.1578 | 18.8 | (2,1,1) |
| 43.60 | 2.0758 | 10.5 | (0,1,5) |
| 43.72 | 2.0706 | 11.5 | (0,2,4) |
| 43.91 | 2.0620 | 7.6 | (0,3,1) |
| 47.91 | 1.8987 | 15.7 | (1,1,5) |
| 48.02 | 1.8947 | 12.4 | (1,2,4) |
| 48.20 | 1.8881 | 16.8 | (1,3,1) |
| 48.24 | 1.8866 | 18.5 | (2,1,3) |
| 48.34 | 1.8827 | 5.4 | (2,2,0) |
Energy Properties
Formation Energy/atom
0.35305
eV/atom
Energy/atom
-2.94937
eV/atom
Energy above Hull
0.5439
eV/atom
Uncorrected Energy
-2.9494
eV/atom
Volume/atom
20.33
ų
c/a Ratio
2.3403
Electronic Properties
Metallic
Metal
Band Gap
0
eV
Direct Gap
No
CBM
N/A
eV
Magnetic Properties
Magnetic
No
Total Mag. Moment
0.0017
μB
Mag. Ordering
NM
Mag. Sites
0
Magnetization/Volume
0.000010
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
0.125
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
0.4786
Ω > 1.1 favors solid solution
Atomic Size Mismatch δr
15.289%
δr < 6.6% favors single-phase solid solution
Electronegativity Diff Δχ
0.2419
smaller = more stable mixing
VEC
2.375
valence electron concentration, affects phase stability
Mix Enthalpy ΔH_mix
-16.601
kJ/mol; negative = exothermic mixing
Entropy Norm
0.6696
SS Former
0
Phase Tendency
AM
Traditional Material Features
ROM Blended-Feature Radar
Rating & Classification
Tier
C
Score
0.629
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-1017247
Reference Citation
The crystal structure and related material properties of HfMg6B were obtained from the Materials Project database (MP-ID: mp-1017247, 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_HfMg6B
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.69741800
_cell_length_b 6.29785100
_cell_length_c 10.99341800
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural HfMg6B
_chemical_formula_sum 'Hf2 Mg12 B2'
_cell_volume 325.22530563
_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
Hf Hf0 1 0.50000000 0.50000000 0.18988000 1.0
Hf Hf1 1 0.50000000 0.00000000 0.68988000 1.0
Mg Mg2 1 0.00000000 0.74469000 0.09124800 1.0
Mg Mg3 1 0.00000000 0.25531000 0.09124800 1.0
Mg Mg4 1 0.00000000 0.00000000 0.33162400 1.0
Mg Mg5 1 0.50000000 0.25525200 0.42318900 1.0
Mg Mg6 1 0.50000000 0.74474800 0.42318900 1.0
Mg Mg7 1 0.50000000 0.00000000 0.17009700 1.0
Mg Mg8 1 0.00000000 0.24469000 0.59124800 1.0
Mg Mg9 1 0.00000000 0.75531000 0.59124800 1.0
Mg Mg10 1 0.00000000 0.50000000 0.83162400 1.0
Mg Mg11 1 0.50000000 0.75525200 0.92318900 1.0
Mg Mg12 1 0.50000000 0.24474800 0.92318900 1.0
Mg Mg13 1 0.50000000 0.50000000 0.67009700 1.0
B B14 1 0.00000000 0.50000000 0.27952400 1.0
B B15 1 0.00000000 0.00000000 0.77952400 1.0
