HfMg6Bi
High-Entropy Materials HEA Traditional Materials TRAMP-ID: mp-1017155 · Space group: Amm2 (#38)
Basic Information
Formula
HfMg6Bi
MP-ID
mp-1017155
Elements
3
Sites
16
Density
4.7497
g/cm³
Volume
372.90
ų
Cell a
5.2001
Å
Cell b
6.5279
Å
Cell c
10.9850
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 |
|---|---|---|---|
| 15.79 | 5.6118 | 100.0 | (0,1,1) |
| 16.14 | 5.4925 | 16.8 | (0,0,2) |
| 23.32 | 3.8143 | 27.6 | (1,1,1) |
| 23.56 | 3.7762 | 39.6 | (1,0,2) |
| 27.32 | 3.2640 | 18.7 | (0,2,0) |
| 31.89 | 2.8059 | 18.0 | (0,2,2) |
| 32.61 | 2.7463 | 7.0 | (0,0,4) |
| 32.91 | 2.7214 | 46.6 | (1,1,3) |
| 34.50 | 2.6001 | 27.3 | (2,0,0) |
| 36.38 | 2.4694 | 69.5 | (1,2,2) |
| 37.02 | 2.4284 | 35.2 | (1,0,4) |
| 38.15 | 2.3592 | 24.0 | (2,1,1) |
| 38.30 | 2.3500 | 4.2 | (2,0,2) |
| 42.34 | 2.1345 | 9.4 | (0,3,1) |
| 43.04 | 2.1014 | 2.7 | (0,2,4) |
| 43.46 | 2.0822 | 7.8 | (0,1,5) |
| 44.55 | 2.0337 | 10.4 | (2,2,0) |
| 45.96 | 1.9746 | 4.2 | (1,3,1) |
| 46.62 | 1.9483 | 14.2 | (1,2,4) |
| 47.01 | 1.9330 | 5.5 | (1,1,5) |
| 47.69 | 1.9071 | 11.8 | (2,2,2) |
| 48.20 | 1.8881 | 4.7 | (2,0,4) |
| 49.81 | 1.8308 | 3.8 | (0,0,6) |
| 51.95 | 1.7602 | 13.4 | (1,3,3) |
Energy Properties
Formation Energy/atom
0.07101
eV/atom
Energy/atom
-2.88275
eV/atom
Energy above Hull
0.1268
eV/atom
Uncorrected Energy
-2.8828
eV/atom
Volume/atom
23.31
ų
c/a Ratio
2.1125
Electronic Properties
Metallic
Metal
Band Gap
0
eV
Direct Gap
No
CBM
N/A
eV
Magnetic Properties
Magnetic
No
Total Mag. Moment
0.0088
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
0.5868
Ω > 1.1 favors solid solution
Atomic Size Mismatch δr
0.207%
δr < 6.6% favors single-phase solid solution
Electronegativity Diff Δχ
0.2353
smaller = more stable mixing
VEC
2.625
valence electron concentration, affects phase stability
Mix Enthalpy ΔH_mix
-11.189
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
0.744
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-1017155
Reference Citation
The crystal structure and related material properties of HfMg6Bi were obtained from the Materials Project database (MP-ID: mp-1017155, 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_HfMg6Bi
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.20011400
_cell_length_b 6.52793500
_cell_length_c 10.98499800
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural HfMg6Bi
_chemical_formula_sum 'Hf2 Mg12 Bi2'
_cell_volume 372.89681005
_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 0.16606600 1.0
Hf Hf1 1 0.50000000 0.00000000 0.66606600 1.0
Mg Mg2 1 0.00000000 0.24996000 0.08293400 1.0
Mg Mg3 1 0.00000000 0.75004000 0.08293400 1.0
Mg Mg4 1 0.00000000 0.50000000 0.83450600 1.0
Mg Mg5 1 0.50000000 0.25875500 0.91997200 1.0
Mg Mg6 1 0.50000000 0.74124500 0.91997200 1.0
Mg Mg7 1 0.50000000 0.50000000 0.66423300 1.0
Mg Mg8 1 0.00000000 0.74996000 0.58293400 1.0
Mg Mg9 1 0.00000000 0.25004000 0.58293400 1.0
Mg Mg10 1 0.00000000 0.00000000 0.33450600 1.0
Mg Mg11 1 0.50000000 0.75875500 0.41997200 1.0
Mg Mg12 1 0.50000000 0.24124500 0.41997200 1.0
Mg Mg13 1 0.50000000 0.00000000 0.16423300 1.0
Bi Bi14 1 0.00000000 0.50000000 0.32938500 1.0
Bi Bi15 1 0.00000000 0.00000000 0.82938500 1.0
