HfMg6Sb
High-Entropy Materials HEA Traditional Materials TRAMP-ID: mp-1017157 · Space group: Amm2 (#38)
Basic Information
Formula
HfMg6Sb
MP-ID
mp-1017157
Elements
3
Sites
16
Density
4.1298
g/cm³
Volume
358.72
ų
Cell a
5.1019
Å
Cell b
6.4749
Å
Cell c
10.8593
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 |
|---|---|---|---|
| 15.94 | 5.5613 | 100.0 | (0,1,1) |
| 16.33 | 5.4297 | 19.9 | (0,0,2) |
| 17.38 | 5.1019 | 2.5 | (1,0,0) |
| 23.67 | 3.7595 | 27.6 | (1,1,1) |
| 23.93 | 3.7180 | 36.1 | (1,0,2) |
| 27.55 | 3.2374 | 17.8 | (0,2,0) |
| 28.25 | 3.1596 | 1.9 | (0,1,3) |
| 32.19 | 2.7807 | 23.6 | (0,2,2) |
| 32.76 | 2.7335 | 1.1 | (1,2,0) |
| 32.99 | 2.7148 | 7.8 | (0,0,4) |
| 33.36 | 2.6862 | 43.1 | (1,1,3) |
| 35.18 | 2.5509 | 32.0 | (2,0,0) |
| 36.81 | 2.4416 | 81.5 | (1,2,2) |
| 37.53 | 2.3966 | 43.3 | (1,0,4) |
| 38.84 | 2.3186 | 22.5 | (2,1,1) |
| 39.01 | 2.3088 | 4.7 | (2,0,2) |
| 42.71 | 2.1169 | 8.9 | (0,3,1) |
| 43.50 | 2.0802 | 2.2 | (0,2,4) |
| 43.97 | 2.0591 | 6.5 | (0,1,5) |
| 45.26 | 2.0037 | 9.4 | (2,2,0) |
| 45.71 | 1.9848 | 1.1 | (2,1,3) |
| 46.44 | 1.9553 | 4.3 | (1,3,1) |
| 47.18 | 1.9263 | 14.0 | (1,2,4) |
| 47.62 | 1.9095 | 6.8 | (1,1,5) |
Energy Properties
Formation Energy/atom
-0.00965
eV/atom
Energy/atom
-2.99328
eV/atom
Energy above Hull
0.1529
eV/atom
Uncorrected Energy
-2.9693
eV/atom
Volume/atom
22.42
ų
c/a Ratio
2.1285
Electronic Properties
Metallic
Metal
Band Gap
0
eV
Direct Gap
No
CBM
N/A
eV
Magnetic Properties
Magnetic
No
Total Mag. Moment
0.0080
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
0.4376
Ω > 1.1 favors solid solution
Atomic Size Mismatch δr
3.117%
δr < 6.6% favors single-phase solid solution
Electronegativity Diff Δχ
0.2452
smaller = more stable mixing
VEC
2.625
valence electron concentration, affects phase stability
Mix Enthalpy ΔH_mix
-15.632
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
0.727
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-1017157
Reference Citation
The crystal structure and related material properties of HfMg6Sb were obtained from the Materials Project database (MP-ID: mp-1017157, 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_HfMg6Sb
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.10185000
_cell_length_b 6.47485000
_cell_length_c 10.85929400
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural HfMg6Sb
_chemical_formula_sum 'Hf2 Mg12 Sb2'
_cell_volume 358.72280651
_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 0.16929400 1.0
Hf Hf1 1 0.50000000 0.00000000 0.66929400 1.0
Mg Mg2 1 0.00000000 0.24858400 0.08253700 1.0
Mg Mg3 1 0.00000000 0.75141600 0.08253700 1.0
Mg Mg4 1 0.00000000 0.50000000 0.83355200 1.0
Mg Mg5 1 0.50000000 0.25561200 0.91922300 1.0
Mg Mg6 1 0.50000000 0.74438800 0.91922300 1.0
Mg Mg7 1 0.50000000 0.50000000 0.66544200 1.0
Mg Mg8 1 0.00000000 0.74858400 0.58253700 1.0
Mg Mg9 1 0.00000000 0.25141600 0.58253700 1.0
Mg Mg10 1 0.00000000 0.00000000 0.33355200 1.0
Mg Mg11 1 0.50000000 0.75561200 0.41922300 1.0
Mg Mg12 1 0.50000000 0.24438800 0.41922300 1.0
Mg Mg13 1 0.50000000 0.00000000 0.16544200 1.0
Sb Sb14 1 0.00000000 0.50000000 0.32819200 1.0
Sb Sb15 1 0.00000000 0.00000000 0.82819200 1.0
