HfMg6Mo
High-Entropy Materials HEA Traditional Materials TRAMP-ID: mp-1016660 · Space group: Amm2 (#38)
Basic Information
Formula
HfMg6Mo
MP-ID
mp-1016660
Elements
3
Sites
16
Density
4.1826
g/cm³
Volume
333.70
ų
Cell a
4.9016
Å
Cell b
6.1078
Å
Cell c
11.1463
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 |
|---|---|---|---|
| 15.90 | 5.5731 | 41.8 | (0,0,2) |
| 16.55 | 5.3563 | 100.0 | (0,1,1) |
| 18.10 | 4.9016 | 4.9 | (1,0,0) |
| 24.18 | 3.6806 | 17.3 | (1,0,2) |
| 24.62 | 3.6160 | 15.0 | (1,1,1) |
| 28.11 | 3.1743 | 15.2 | (0,1,3) |
| 29.24 | 3.0539 | 13.6 | (0,2,0) |
| 32.12 | 2.7866 | 1.3 | (0,0,4) |
| 33.46 | 2.6782 | 37.5 | (0,2,2) |
| 33.64 | 2.6644 | 25.3 | (1,1,3) |
| 34.61 | 2.5920 | 2.1 | (1,2,0) |
| 36.67 | 2.4508 | 27.7 | (2,0,0) |
| 37.11 | 2.4225 | 49.4 | (1,0,4) |
| 38.30 | 2.3502 | 47.6 | (1,2,2) |
| 40.20 | 2.2435 | 8.4 | (2,0,2) |
| 40.48 | 2.2286 | 21.6 | (2,1,1) |
| 43.20 | 2.0941 | 1.4 | (0,1,5) |
| 43.99 | 2.0584 | 2.1 | (0,2,4) |
| 45.28 | 2.0028 | 7.4 | (0,3,1) |
| 46.83 | 1.9399 | 7.6 | (2,1,3) |
| 47.20 | 1.9257 | 17.5 | (1,1,5) |
| 47.57 | 1.9114 | 7.1 | (2,2,0) |
| 47.93 | 1.8979 | 12.9 | (1,2,4) |
| 49.14 | 1.8540 | 2.9 | (1,3,1) |
Energy Properties
Formation Energy/atom
0.20297
eV/atom
Energy/atom
-3.62024
eV/atom
Energy above Hull
0.2352
eV/atom
Uncorrected Energy
-3.6202
eV/atom
Volume/atom
20.86
ų
c/a Ratio
2.2740
Electronic Properties
Metallic
Metal
Band Gap
0
eV
Direct Gap
No
CBM
N/A
eV
Magnetic Properties
Magnetic
No
Total Mag. Moment
0.0033
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
1.2467
Ω > 1.1 favors solid solution
Atomic Size Mismatch δr
4.391%
δr < 6.6% favors single-phase solid solution
Electronegativity Diff Δχ
0.2816
smaller = more stable mixing
VEC
2.750
valence electron concentration, affects phase stability
Mix Enthalpy ΔH_mix
-6.709
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
0.672
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-1016660
Reference Citation
The crystal structure and related material properties of HfMg6Mo were obtained from the Materials Project database (MP-ID: mp-1016660, 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_HfMg6Mo
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.90156800
_cell_length_b 6.10780500
_cell_length_c 11.14627400
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural HfMg6Mo
_chemical_formula_sum 'Hf2 Mg12 Mo2'
_cell_volume 333.69516183
_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 0.19756000 1.0
Hf Hf1 1 0.50000000 0.00000000 0.69756000 1.0
Mg Mg2 1 0.00000000 0.74604300 0.07456100 1.0
Mg Mg3 1 0.00000000 0.25395700 0.07456100 1.0
Mg Mg4 1 0.00000000 0.00000000 0.32702800 1.0
Mg Mg5 1 0.50000000 0.25709000 0.42765200 1.0
Mg Mg6 1 0.50000000 0.74291000 0.42765200 1.0
Mg Mg7 1 0.50000000 0.00000000 0.16924100 1.0
Mg Mg8 1 0.00000000 0.24604300 0.57456100 1.0
Mg Mg9 1 0.00000000 0.75395700 0.57456100 1.0
Mg Mg10 1 0.00000000 0.50000000 0.82702800 1.0
Mg Mg11 1 0.50000000 0.75709000 0.92765200 1.0
Mg Mg12 1 0.50000000 0.24291000 0.92765200 1.0
Mg Mg13 1 0.50000000 0.50000000 0.66924100 1.0
Mo Mo14 1 0.00000000 0.50000000 0.30174300 1.0
Mo Mo15 1 0.00000000 0.00000000 0.80174300 1.0
