HfMg6Bi
高熵材料 HEA 传统材料 TRAMP-ID: mp-1017152 · Space group: Amm2 (#38)
Basic Information
Formula
HfMg6Bi
MP-ID
mp-1017152
Elements
3
Sites
16
Density
4.7537
g/cm³
Volume
372.58
ų
Cell a
5.3520
Å
Cell b
6.1729
Å
Cell c
11.2778
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 |
|---|---|---|---|
| 15.72 | 5.6389 | 88.9 | (0,0,2) |
| 16.56 | 5.3520 | 79.9 | (1,0,0) |
| 22.91 | 3.8819 | 77.2 | (1,0,2) |
| 23.37 | 3.8064 | 1.5 | (1,1,1) |
| 28.93 | 3.0864 | 21.8 | (0,2,0) |
| 31.74 | 2.8195 | 23.8 | (0,0,4) |
| 33.09 | 2.7074 | 44.2 | (0,2,2) |
| 33.49 | 2.6760 | 39.7 | (2,0,0) |
| 33.52 | 2.6737 | 29.8 | (1,2,0) |
| 36.00 | 2.4945 | 55.9 | (1,0,4) |
| 37.19 | 2.4176 | 22.6 | (2,0,2) |
| 37.22 | 2.4159 | 100.0 | (1,2,2) |
| 43.47 | 2.0817 | 15.1 | (0,2,4) |
| 44.83 | 2.0219 | 13.7 | (2,2,0) |
| 46.81 | 1.9409 | 16.5 | (2,0,4) |
| 46.83 | 1.9401 | 23.8 | (1,2,4) |
| 47.79 | 1.9032 | 32.1 | (2,2,2) |
| 48.43 | 1.8796 | 5.5 | (0,0,6) |
| 51.21 | 1.7840 | 4.7 | (3,0,0) |
| 51.53 | 1.7734 | 9.2 | (1,0,6) |
| 53.90 | 1.7009 | 8.1 | (3,0,2) |
| 55.96 | 1.6431 | 14.7 | (2,2,4) |
| 57.40 | 1.6054 | 16.9 | (0,2,6) |
| 59.88 | 1.5445 | 5.9 | (3,2,0) |
Energy Properties
Formation Energy/atom
0.06857
eV/atom
Energy/atom
-2.88518
eV/atom
Energy above Hull
0.1244
eV/atom
Uncorrected Energy
-2.8852
eV/atom
Volume/atom
23.29
ų
c/a Ratio
2.1072
Electronic Properties
Metallic
Metal
Band Gap
0
eV
Direct Gap
No
CBM
N/A
eV
Magnetic Properties
Magnetic
No
Total Mag. Moment
0.0061
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
0.746
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-1017152
Reference Citation
The crystal structure and related material properties of HfMg6Bi were obtained from the Materials Project database (MP-ID: mp-1017152, 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 5.35196600
_cell_length_b 6.17285400
_cell_length_c 11.27781000
_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 372.58393454
_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 0.16806800 1.0
Hf Hf1 1 0.50000000 0.00000000 0.66806800 1.0
Mg Mg2 1 0.50000000 0.25221300 0.41685700 1.0
Mg Mg3 1 0.50000000 0.74778700 0.41685700 1.0
Mg Mg4 1 0.00000000 0.73963100 0.08134500 1.0
Mg Mg5 1 0.00000000 0.26036900 0.08134500 1.0
Mg Mg6 1 0.00000000 0.00000000 0.33794400 1.0
Mg Mg7 1 0.00000000 0.50000000 0.32990900 1.0
Mg Mg8 1 0.50000000 0.75221300 0.91685700 1.0
Mg Mg9 1 0.50000000 0.24778700 0.91685700 1.0
Mg Mg10 1 0.00000000 0.23963100 0.58134500 1.0
Mg Mg11 1 0.00000000 0.76036900 0.58134500 1.0
Mg Mg12 1 0.00000000 0.50000000 0.83794400 1.0
Mg Mg13 1 0.00000000 0.00000000 0.82990900 1.0
Bi Bi14 1 0.50000000 0.00000000 0.16767100 1.0
Bi Bi15 1 0.50000000 0.50000000 0.66767100 1.0
