HfMg6B
High-Entropy Materials HEA Traditional Materials TRAMP-ID: mp-1017272 · Space group: Amm2 (#38)
Basic Information
Formula
HfMg6B
MP-ID
mp-1017272
Elements
3
Sites
16
Density
3.5846
g/cm³
Volume
310.50
ų
Cell a
4.8010
Å
Cell b
5.6440
Å
Cell c
11.4586
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 |
|---|---|---|---|
| 15.47 | 5.7293 | 47.7 | (0,0,2) |
| 17.52 | 5.0632 | 100.0 | (0,1,1) |
| 18.48 | 4.8010 | 29.7 | (1,0,0) |
| 24.19 | 3.6798 | 28.6 | (1,0,2) |
| 25.57 | 3.4838 | 91.8 | (1,1,1) |
| 28.21 | 3.1633 | 31.4 | (0,1,3) |
| 31.22 | 2.8647 | 10.6 | (0,0,4) |
| 31.71 | 2.8220 | 8.0 | (0,2,0) |
| 33.94 | 2.6415 | 48.4 | (1,1,3) |
| 35.46 | 2.5316 | 37.7 | (0,2,2) |
| 36.53 | 2.4600 | 66.2 | (1,0,4) |
| 36.95 | 2.4329 | 10.6 | (1,2,0) |
| 37.46 | 2.4005 | 33.4 | (2,0,0) |
| 40.27 | 2.2393 | 71.6 | (1,2,2) |
| 40.75 | 2.2140 | 8.7 | (2,0,2) |
| 41.64 | 2.1691 | 23.6 | (2,1,1) |
| 42.58 | 2.1234 | 15.5 | (0,1,5) |
| 45.10 | 2.0104 | 5.9 | (0,2,4) |
| 46.78 | 1.9419 | 14.0 | (1,1,5) |
| 47.55 | 1.9122 | 15.7 | (2,1,3) |
| 47.62 | 1.9098 | 1.8 | (0,0,6) |
| 49.07 | 1.8565 | 7.5 | (0,3,1) |
| 49.13 | 1.8544 | 9.4 | (1,2,4) |
| 49.54 | 1.8399 | 5.9 | (2,0,4) |
Energy Properties
Formation Energy/atom
0.38818
eV/atom
Energy/atom
-2.91424
eV/atom
Energy above Hull
0.5790
eV/atom
Uncorrected Energy
-2.9142
eV/atom
Volume/atom
19.41
ų
c/a Ratio
2.3867
Electronic Properties
Metallic
Metal
Band Gap
0
eV
Direct Gap
No
CBM
N/A
eV
Magnetic Properties
Magnetic
No
Total Mag. Moment
0.0063
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
0.125
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-1017272
Reference Citation
The crystal structure and related material properties of HfMg6B were obtained from the Materials Project database (MP-ID: mp-1017272, 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 4.80102900
_cell_length_b 5.64403300
_cell_length_c 11.45862800
_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 310.49634631
_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 0.18316200 1.0
Hf Hf1 1 0.50000000 0.00000000 0.68316200 1.0
Mg Mg2 1 0.50000000 0.24980800 0.43365000 1.0
Mg Mg3 1 0.50000000 0.75019200 0.43365000 1.0
Mg Mg4 1 0.00000000 0.75014900 0.07817700 1.0
Mg Mg5 1 0.00000000 0.24985100 0.07817700 1.0
Mg Mg6 1 0.00000000 0.00000000 0.30294800 1.0
Mg Mg7 1 0.00000000 0.50000000 0.33632200 1.0
Mg Mg8 1 0.50000000 0.74980800 0.93365000 1.0
Mg Mg9 1 0.50000000 0.25019200 0.93365000 1.0
Mg Mg10 1 0.00000000 0.25014900 0.57817700 1.0
Mg Mg11 1 0.00000000 0.74985100 0.57817700 1.0
Mg Mg12 1 0.00000000 0.50000000 0.80294800 1.0
Mg Mg13 1 0.00000000 0.00000000 0.83632200 1.0
B B14 1 0.50000000 0.00000000 0.15390900 1.0
B B15 1 0.50000000 0.50000000 0.65390900 1.0
