HfMg6W
High-Entropy Materials HEA Traditional Materials TRAMP-ID: mp-1017051 · Space group: Amm2 (#38)
Basic Information
Formula
HfMg6W
MP-ID
mp-1017051
Elements
3
Sites
16
Density
5.1516
g/cm³
Volume
327.60
ų
Cell a
5.0550
Å
Cell b
5.7677
Å
Cell c
11.2361
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 |
|---|---|---|---|
| 15.77 | 5.6180 | 100.0 | (0,0,2) |
| 17.54 | 5.0550 | 73.7 | (1,0,0) |
| 23.68 | 3.7578 | 68.9 | (1,0,2) |
| 31.01 | 2.8839 | 18.9 | (0,2,0) |
| 31.86 | 2.8090 | 21.8 | (0,0,4) |
| 34.97 | 2.5656 | 43.8 | (0,2,2) |
| 35.52 | 2.5275 | 37.2 | (2,0,0) |
| 35.85 | 2.5049 | 25.8 | (1,2,0) |
| 36.60 | 2.4554 | 62.4 | (1,0,4) |
| 39.08 | 2.3050 | 21.8 | (2,0,2) |
| 39.38 | 2.2878 | 88.4 | (1,2,2) |
| 45.05 | 2.0122 | 12.7 | (0,2,4) |
| 47.85 | 1.9008 | 11.6 | (2,2,0) |
| 48.45 | 1.8789 | 13.8 | (2,0,4) |
| 48.62 | 1.8727 | 5.1 | (0,0,6) |
| 48.71 | 1.8695 | 24.1 | (1,2,4) |
| 50.70 | 1.8005 | 30.8 | (2,2,2) |
| 52.08 | 1.7561 | 10.1 | (1,0,6) |
| 54.45 | 1.6850 | 4.0 | (3,0,0) |
| 57.07 | 1.6140 | 6.5 | (3,0,2) |
| 58.64 | 1.5742 | 11.8 | (2,2,4) |
| 58.79 | 1.5706 | 16.2 | (0,2,6) |
| 61.64 | 1.5047 | 5.1 | (2,0,6) |
| 61.86 | 1.4999 | 12.4 | (1,2,6) |
Energy Properties
Formation Energy/atom
0.33686
eV/atom
Energy/atom
-3.75041
eV/atom
Energy above Hull
0.3693
eV/atom
Uncorrected Energy
-3.7504
eV/atom
Volume/atom
20.47
ų
c/a Ratio
2.2228
Electronic Properties
Metallic
Metal
Band Gap
0
eV
Direct Gap
No
CBM
N/A
eV
Magnetic Properties
Magnetic
No
Total Mag. Moment
0.0049
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
1.5644
Ω > 1.1 favors solid solution
Atomic Size Mismatch δr
4.391%
δr < 6.6% favors single-phase solid solution
Electronegativity Diff Δχ
0.3477
smaller = more stable mixing
VEC
2.750
valence electron concentration, affects phase stability
Mix Enthalpy ΔH_mix
-5.737
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
C
Score
0.629
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-1017051
Reference Citation
The crystal structure and related material properties of HfMg6W were obtained from the Materials Project database (MP-ID: mp-1017051, 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_HfMg6W
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.05496500
_cell_length_b 5.76773800
_cell_length_c 11.23606800
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural HfMg6W
_chemical_formula_sum 'Hf2 Mg12 W2'
_cell_volume 327.59558194
_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 0.17345000 1.0
Hf Hf1 1 0.50000000 0.00000000 0.67345000 1.0
Mg Mg2 1 0.50000000 0.25041800 0.42442300 1.0
Mg Mg3 1 0.50000000 0.74958200 0.42442300 1.0
Mg Mg4 1 0.00000000 0.75797800 0.08461300 1.0
Mg Mg5 1 0.00000000 0.24202200 0.08461300 1.0
Mg Mg6 1 0.00000000 0.00000000 0.31176200 1.0
Mg Mg7 1 0.00000000 0.50000000 0.32494000 1.0
Mg Mg8 1 0.50000000 0.75041800 0.92442300 1.0
Mg Mg9 1 0.50000000 0.24958200 0.92442300 1.0
Mg Mg10 1 0.00000000 0.25797800 0.58461300 1.0
Mg Mg11 1 0.00000000 0.74202200 0.58461300 1.0
Mg Mg12 1 0.00000000 0.50000000 0.81176200 1.0
Mg Mg13 1 0.00000000 0.00000000 0.82494000 1.0
W W14 1 0.50000000 0.00000000 0.17177300 1.0
W W15 1 0.50000000 0.50000000 0.67177300 1.0
