HfMg6Sn
High-Entropy Materials HEA Traditional Materials TRAMP-ID: mp-1021378 · Space group: Amm2 (#38)
Basic Information
Formula
HfMg6Sn
MP-ID
mp-1021378
Elements
3
Sites
16
Density
4.1050
g/cm³
Volume
358.42
ų
Cell a
4.9824
Å
Cell b
6.5110
Å
Cell c
11.0486
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 |
|---|---|---|---|
| 15.80 | 5.6095 | 100.0 | (0,1,1) |
| 16.04 | 5.5243 | 20.6 | (0,0,2) |
| 17.80 | 4.9824 | 2.5 | (1,0,0) |
| 23.89 | 3.7251 | 26.7 | (1,1,1) |
| 24.05 | 3.6999 | 35.1 | (1,0,2) |
| 27.40 | 3.2555 | 17.8 | (0,2,0) |
| 27.83 | 3.2056 | 2.0 | (0,1,3) |
| 31.91 | 2.8047 | 23.9 | (0,2,2) |
| 32.41 | 2.7622 | 8.2 | (0,0,4) |
| 32.86 | 2.7253 | 1.1 | (1,2,0) |
| 33.23 | 2.6958 | 43.4 | (1,1,3) |
| 36.05 | 2.4912 | 29.8 | (2,0,0) |
| 36.77 | 2.4441 | 81.9 | (1,2,2) |
| 37.22 | 2.4158 | 44.1 | (1,0,4) |
| 39.58 | 2.2768 | 21.5 | (2,1,1) |
| 39.69 | 2.2710 | 4.5 | (2,0,2) |
| 42.45 | 2.1296 | 9.1 | (0,3,1) |
| 42.94 | 2.1062 | 2.2 | (0,2,4) |
| 43.24 | 2.0925 | 6.9 | (0,1,5) |
| 45.87 | 1.9784 | 9.1 | (2,2,0) |
| 46.37 | 1.9583 | 4.4 | (1,3,1) |
| 46.83 | 1.9400 | 14.6 | (1,2,4) |
| 47.11 | 1.9293 | 6.9 | (1,1,5) |
| 48.90 | 1.8626 | 14.5 | (2,2,2) |
Energy Properties
Formation Energy/atom
0.03302
eV/atom
Energy/atom
-2.93568
eV/atom
Energy above Hull
0.1351
eV/atom
Uncorrected Energy
-2.9357
eV/atom
Volume/atom
22.40
ų
c/a Ratio
2.2175
Electronic Properties
Metallic
Metal
Band Gap
0
eV
Direct Gap
No
CBM
N/A
eV
Magnetic Properties
Magnetic
No
Total Mag. Moment
0.0011
μB
Mag. Ordering
NM
Mag. Sites
0
Magnetization/Volume
0.000000
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
0.6102
Ω > 1.1 favors solid solution
Atomic Size Mismatch δr
1.857%
δr < 6.6% favors single-phase solid solution
Electronegativity Diff Δχ
0.2155
smaller = more stable mixing
VEC
2.500
valence electron concentration, affects phase stability
Mix Enthalpy ΔH_mix
-10.711
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
0.739
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-1021378
Reference Citation
The crystal structure and related material properties of HfMg6Sn were obtained from the Materials Project database (MP-ID: mp-1021378, 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_HfMg6Sn
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.98241600
_cell_length_b 6.51103300
_cell_length_c 11.04858200
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural HfMg6Sn
_chemical_formula_sum 'Hf2 Mg12 Sn2'
_cell_volume 358.42345783
_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 0.00000000 0.50000000 0.16910900 1.0
Hf Hf1 1 0.00000000 0.00000000 0.66910900 1.0
Mg Mg2 1 0.50000000 0.24943100 0.08317600 1.0
Mg Mg3 1 0.50000000 0.75056900 0.08317600 1.0
Mg Mg4 1 0.50000000 0.50000000 0.83298300 1.0
Mg Mg5 1 0.00000000 0.25474700 0.91865100 1.0
Mg Mg6 1 0.00000000 0.74525300 0.91865100 1.0
Mg Mg7 1 0.00000000 0.50000000 0.66599400 1.0
Mg Mg8 1 0.50000000 0.74943100 0.58317600 1.0
Mg Mg9 1 0.50000000 0.25056900 0.58317600 1.0
Mg Mg10 1 0.50000000 0.00000000 0.33298300 1.0
Mg Mg11 1 0.00000000 0.75474700 0.41865100 1.0
Mg Mg12 1 0.00000000 0.24525300 0.41865100 1.0
Mg Mg13 1 0.00000000 0.00000000 0.16599400 1.0
Sn Sn14 1 0.50000000 0.50000000 0.32825900 1.0
Sn Sn15 1 0.50000000 0.00000000 0.82825900 1.0
