HfMg6Sb
High-Entropy Materials HEA Traditional Materials TRAMP-ID: mp-1017132 · Space group: Amm2 (#38)
Basic Information
Formula
HfMg6Sb
MP-ID
mp-1017132
Elements
3
Sites
16
Density
4.0996
g/cm³
Volume
361.36
ų
Cell a
5.3239
Å
Cell b
6.0740
Å
Cell c
11.1747
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 |
|---|---|---|---|
| 15.86 | 5.5874 | 75.1 | (0,0,2) |
| 16.61 | 5.3366 | 7.1 | (0,1,1) |
| 16.65 | 5.3239 | 67.9 | (1,0,0) |
| 23.08 | 3.8544 | 64.3 | (1,0,2) |
| 23.61 | 3.7691 | 5.3 | (1,1,1) |
| 28.10 | 3.1754 | 1.9 | (0,1,3) |
| 29.41 | 3.0370 | 17.6 | (0,2,0) |
| 32.04 | 2.7937 | 21.5 | (0,0,4) |
| 32.84 | 2.7271 | 2.6 | (1,1,3) |
| 33.59 | 2.6683 | 40.8 | (0,2,2) |
| 33.67 | 2.6620 | 42.1 | (2,0,0) |
| 33.98 | 2.6380 | 24.1 | (1,2,0) |
| 36.32 | 2.4738 | 57.8 | (1,0,4) |
| 37.42 | 2.4032 | 18.5 | (2,0,2) |
| 37.71 | 2.3855 | 100.0 | (1,2,2) |
| 37.77 | 2.3821 | 2.0 | (2,1,1) |
| 44.04 | 2.0561 | 11.9 | (0,2,4) |
| 44.41 | 2.0400 | 1.2 | (2,1,3) |
| 45.30 | 2.0018 | 10.9 | (2,2,0) |
| 46.54 | 1.9515 | 1.3 | (1,1,5) |
| 47.16 | 1.9272 | 14.7 | (2,0,4) |
| 47.40 | 1.9180 | 18.9 | (1,2,4) |
| 48.29 | 1.8845 | 29.3 | (2,2,2) |
| 48.81 | 1.8659 | 1.1 | (1,3,1) |
Energy Properties
Formation Energy/atom
-0.00715
eV/atom
Energy/atom
-2.99078
eV/atom
Energy above Hull
0.1554
eV/atom
Uncorrected Energy
-2.9668
eV/atom
Volume/atom
22.59
ų
c/a Ratio
2.0990
Electronic Properties
Metallic
Metal
Band Gap
0
eV
Direct Gap
No
CBM
N/A
eV
Magnetic Properties
Magnetic
No
Total Mag. Moment
0.0052
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
0.000
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
0.725
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-1017132
Reference Citation
The crystal structure and related material properties of HfMg6Sb were obtained from the Materials Project database (MP-ID: mp-1017132, 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
Loading 3D structure…
Style: Ball & Stick
|
Drag to rotate · Scroll to zoom · Right-click to pan
Raw CIF Data
# generated using pymatgen
data_HfMg6Sb
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.32390600
_cell_length_b 6.07404400
_cell_length_c 11.17474200
_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 361.36477602
_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 0.16934300 1.0
Hf Hf1 1 0.50000000 0.00000000 0.66934300 1.0
Mg Mg2 1 0.50000000 0.25208500 0.41738600 1.0
Mg Mg3 1 0.50000000 0.74791500 0.41738600 1.0
Mg Mg4 1 0.00000000 0.74312000 0.08149400 1.0
Mg Mg5 1 0.00000000 0.25688000 0.08149400 1.0
Mg Mg6 1 0.00000000 0.00000000 0.33535500 1.0
Mg Mg7 1 0.00000000 0.50000000 0.33017300 1.0
Mg Mg8 1 0.50000000 0.75208500 0.91738600 1.0
Mg Mg9 1 0.50000000 0.24791500 0.91738600 1.0
Mg Mg10 1 0.00000000 0.24312000 0.58149400 1.0
Mg Mg11 1 0.00000000 0.75688000 0.58149400 1.0
Mg Mg12 1 0.00000000 0.50000000 0.83535500 1.0
Mg Mg13 1 0.00000000 0.00000000 0.83017300 1.0
Sb Sb14 1 0.50000000 0.00000000 0.16736500 1.0
Sb Sb15 1 0.50000000 0.50000000 0.66736500 1.0
