Basic Information
Formula
HfMg6W
MP-ID
mp-1017033
Elements
3
Sites
16
Density
5.0614
g/cm³
Volume
333.44
ų
Cell a
4.9173
Å
Cell b
6.0932
Å
Cell c
11.1284
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 |
|---|---|---|---|
| 15.93 | 5.5642 | 39.0 | (0,0,2) |
| 16.59 | 5.3445 | 100.0 | (0,1,1) |
| 24.15 | 3.6847 | 15.8 | (1,0,2) |
| 24.60 | 3.6187 | 7.3 | (1,1,1) |
| 28.16 | 3.1685 | 11.7 | (0,1,3) |
| 29.32 | 3.0466 | 14.1 | (0,2,0) |
| 33.54 | 2.6723 | 29.7 | (0,2,2) |
| 33.65 | 2.6635 | 26.1 | (1,1,3) |
| 36.55 | 2.4587 | 22.2 | (2,0,0) |
| 37.13 | 2.4214 | 39.5 | (1,0,4) |
| 38.34 | 2.3480 | 35.2 | (1,2,2) |
| 40.09 | 2.2489 | 8.1 | (2,0,2) |
| 40.38 | 2.2337 | 22.3 | (2,1,1) |
| 45.39 | 1.9981 | 7.7 | (0,3,1) |
| 46.77 | 1.9425 | 6.0 | (2,1,3) |
| 47.24 | 1.9239 | 17.6 | (1,1,5) |
| 47.52 | 1.9133 | 7.7 | (2,2,0) |
| 47.99 | 1.8956 | 13.8 | (1,2,4) |
| 49.22 | 1.8511 | 1.5 | (1,3,1) |
| 50.44 | 1.8094 | 18.8 | (2,2,2) |
| 51.28 | 1.7815 | 2.6 | (0,3,3) |
| 52.75 | 1.7354 | 5.4 | (1,0,6) |
| 54.81 | 1.6750 | 6.6 | (1,3,3) |
| 58.24 | 1.5843 | 3.6 | (0,2,6) |
Energy Properties
Formation Energy/atom
0.26814
eV/atom
Energy/atom
-3.81912
eV/atom
Energy above Hull
0.3006
eV/atom
Uncorrected Energy
-3.8191
eV/atom
Volume/atom
20.84
ų
c/a Ratio
2.2631
Electronic Properties
Metallic
Metal
Band Gap
0
eV
Direct Gap
No
CBM
N/A
eV
Magnetic Properties
Magnetic
No
Total Mag. Moment
0.0010
μB
Mag. Ordering
NM
Mag. Sites
0
Magnetization/Volume
0.000000
μB/ų
Elastic Properties
Elastic data not available
Feature Analysis
Element Composition (atomic fraction)
Composition Info
Major / Matrix Element
Mg · 0.750
Element Family
Alkali-AlkEarth
Solute Fraction
0.250
Interstitial Fraction
0.000
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
Related Tasks
Related computation task IDs (1)
Citation & References
Materials Project Page
https://materialsproject.org/materials/mp-1017033
Reference Citation
The crystal structure and related material properties of HfMg6W were obtained from the Materials Project database (MP-ID: mp-1017033, 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 4.91733700
_cell_length_b 6.09323900
_cell_length_c 11.12841500
_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 333.43524110
_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 0.19775900 1.0
Hf Hf1 1 0.50000000 0.00000000 0.69775900 1.0
Mg Mg2 1 0.00000000 0.74657800 0.07394900 1.0
Mg Mg3 1 0.00000000 0.25342200 0.07394900 1.0
Mg Mg4 1 0.00000000 0.00000000 0.32646100 1.0
Mg Mg5 1 0.50000000 0.25708400 0.42740900 1.0
Mg Mg6 1 0.50000000 0.74291600 0.42740900 1.0
Mg Mg7 1 0.50000000 0.00000000 0.16996100 1.0
Mg Mg8 1 0.00000000 0.24657800 0.57394900 1.0
Mg Mg9 1 0.00000000 0.75342200 0.57394900 1.0
Mg Mg10 1 0.00000000 0.50000000 0.82646100 1.0
Mg Mg11 1 0.50000000 0.75708400 0.92740900 1.0
Mg Mg12 1 0.50000000 0.24291600 0.92740900 1.0
Mg Mg13 1 0.50000000 0.50000000 0.66996100 1.0
W W14 1 0.00000000 0.50000000 0.30310300 1.0
W W15 1 0.00000000 0.00000000 0.80310300 1.0
