HfMg6Si
High-Entropy Materials HEA Traditional Materials TRAMP-ID: mp-1017314 · Space group: Amm2 (#38)
Basic Information
Formula
HfMg6Si
MP-ID
mp-1017314
Elements
3
Sites
16
Density
3.5004
g/cm³
Volume
334.35
ų
Cell a
4.8217
Å
Cell b
6.4020
Å
Cell c
10.8314
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 |
|---|---|---|---|
| 16.08 | 5.5113 | 99.9 | (0,1,1) |
| 16.37 | 5.4157 | 49.1 | (0,0,2) |
| 18.40 | 4.8217 | 33.0 | (1,0,0) |
| 24.53 | 3.6289 | 68.2 | (1,1,1) |
| 24.72 | 3.6012 | 32.7 | (1,0,2) |
| 27.87 | 3.2010 | 13.7 | (0,2,0) |
| 28.38 | 3.1448 | 25.3 | (0,1,3) |
| 32.49 | 2.7557 | 44.1 | (0,2,2) |
| 33.08 | 2.7078 | 13.3 | (0,0,4) |
| 33.61 | 2.6668 | 15.5 | (1,2,0) |
| 34.04 | 2.6341 | 31.3 | (1,1,3) |
| 37.30 | 2.4109 | 35.0 | (2,0,0) |
| 37.60 | 2.3925 | 100.0 | (1,2,2) |
| 38.12 | 2.3610 | 57.7 | (1,0,4) |
| 40.86 | 2.2088 | 19.8 | (2,1,1) |
| 40.98 | 2.2025 | 10.2 | (2,0,2) |
| 43.21 | 2.0938 | 8.9 | (0,3,1) |
| 43.79 | 2.0674 | 7.1 | (0,2,4) |
| 44.13 | 2.0520 | 6.7 | (0,1,5) |
| 47.20 | 1.9258 | 6.6 | (2,2,0) |
| 47.33 | 1.9205 | 11.6 | (1,3,1) |
| 47.52 | 1.9133 | 12.8 | (2,1,3) |
| 47.87 | 1.9001 | 13.9 | (1,2,4) |
| 48.20 | 1.8881 | 14.2 | (1,1,5) |
Energy Properties
Formation Energy/atom
0.09462
eV/atom
Energy/atom
-3.05105
eV/atom
Energy above Hull
0.2903
eV/atom
Uncorrected Energy
-3.0599
eV/atom
Volume/atom
20.90
ų
c/a Ratio
2.2464
Electronic Properties
Metallic
Metal
Band Gap
0
eV
Direct Gap
No
CBM
N/A
eV
Magnetic Properties
Magnetic
No
Total Mag. Moment
0.0059
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
0.125
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
0.4901
Ω > 1.1 favors solid solution
Atomic Size Mismatch δr
9.176%
δr < 6.6% favors single-phase solid solution
Electronegativity Diff Δχ
0.1956
smaller = more stable mixing
VEC
2.500
valence electron concentration, affects phase stability
Mix Enthalpy ΔH_mix
-15.180
kJ/mol; negative = exothermic mixing
Entropy Norm
0.6696
SS Former
0
Phase Tendency
AM
Traditional Material Features
ROM Blended-Feature Radar
Rating & Classification
Tier
C
Score
0.635
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-1017314
Reference Citation
The crystal structure and related material properties of HfMg6Si were obtained from the Materials Project database (MP-ID: mp-1017314, 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_HfMg6Si
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.82173200
_cell_length_b 6.40203300
_cell_length_c 10.83136900
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural HfMg6Si
_chemical_formula_sum 'Hf2 Mg12 Si2'
_cell_volume 334.35230984
_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 0.17780000 1.0
Hf Hf1 1 0.50000000 0.00000000 0.67780000 1.0
Mg Mg2 1 0.00000000 0.24677400 0.08422700 1.0
Mg Mg3 1 0.00000000 0.75322600 0.08422700 1.0
Mg Mg4 1 0.00000000 0.50000000 0.83230900 1.0
Mg Mg5 1 0.50000000 0.24934800 0.91845200 1.0
Mg Mg6 1 0.50000000 0.75065200 0.91845200 1.0
Mg Mg7 1 0.50000000 0.50000000 0.66747100 1.0
Mg Mg8 1 0.00000000 0.74677400 0.58422700 1.0
Mg Mg9 1 0.00000000 0.25322600 0.58422700 1.0
Mg Mg10 1 0.00000000 0.00000000 0.33230900 1.0
Mg Mg11 1 0.50000000 0.74934800 0.41845200 1.0
Mg Mg12 1 0.50000000 0.25065200 0.41845200 1.0
Mg Mg13 1 0.50000000 0.00000000 0.16747100 1.0
Si Si14 1 0.00000000 0.50000000 0.31706300 1.0
Si Si15 1 0.00000000 0.00000000 0.81706300 1.0
