HfMg6Mo
High-Entropy Materials HEA Traditional Materials TRAMP-ID: mp-1016655 · Space group: Amm2 (#38)
Basic Information
Formula
HfMg6Mo
MP-ID
mp-1016655
Elements
3
Sites
16
Density
4.2270
g/cm³
Volume
330.19
ų
Cell a
5.0448
Å
Cell b
5.8154
Å
Cell c
11.2549
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 |
|---|---|---|---|
| 15.75 | 5.6274 | 90.5 | (0,0,2) |
| 17.16 | 5.1665 | 14.0 | (0,1,1) |
| 17.58 | 5.0448 | 64.7 | (1,0,0) |
| 23.69 | 3.7564 | 59.0 | (1,0,2) |
| 24.66 | 3.6095 | 15.2 | (1,1,1) |
| 28.31 | 3.1525 | 4.7 | (0,1,3) |
| 30.75 | 2.9077 | 16.9 | (0,2,0) |
| 31.80 | 2.8137 | 21.7 | (0,0,4) |
| 33.52 | 2.6735 | 6.8 | (1,1,3) |
| 34.73 | 2.5833 | 45.0 | (0,2,2) |
| 35.59 | 2.5224 | 42.4 | (2,0,0) |
| 35.64 | 2.5192 | 22.7 | (1,2,0) |
| 36.57 | 2.4573 | 69.7 | (1,0,4) |
| 39.14 | 2.3017 | 19.1 | (2,0,2) |
| 39.18 | 2.2993 | 100.0 | (1,2,2) |
| 39.77 | 2.2667 | 3.8 | (2,1,1) |
| 43.09 | 2.0992 | 2.2 | (0,1,5) |
| 44.82 | 2.0220 | 10.5 | (0,2,4) |
| 46.09 | 1.9696 | 2.7 | (2,1,3) |
| 46.88 | 1.9381 | 2.0 | (1,1,5) |
| 47.60 | 1.9104 | 1.5 | (0,3,1) |
| 47.73 | 1.9054 | 10.0 | (2,2,0) |
| 48.47 | 1.8782 | 13.3 | (2,0,4) |
| 48.50 | 1.8769 | 21.6 | (1,2,4) |
Energy Properties
Formation Energy/atom
0.26532
eV/atom
Energy/atom
-3.55788
eV/atom
Energy above Hull
0.2975
eV/atom
Uncorrected Energy
-3.5579
eV/atom
Volume/atom
20.64
ų
c/a Ratio
2.2310
Electronic Properties
Metallic
Metal
Band Gap
0
eV
Direct Gap
No
CBM
N/A
eV
Magnetic Properties
Magnetic
No
Total Mag. Moment
0.0006
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
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
C
Score
0.630
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-1016655
Reference Citation
The crystal structure and related material properties of HfMg6Mo were obtained from the Materials Project database (MP-ID: mp-1016655, 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 5.04477900
_cell_length_b 5.81542200
_cell_length_c 11.25485100
_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 330.18940260
_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 0.17210400 1.0
Hf Hf1 1 0.50000000 0.00000000 0.67210400 1.0
Mg Mg2 1 0.50000000 0.25073300 0.42270300 1.0
Mg Mg3 1 0.50000000 0.74926700 0.42270300 1.0
Mg Mg4 1 0.00000000 0.75861100 0.08587800 1.0
Mg Mg5 1 0.00000000 0.24138900 0.08587800 1.0
Mg Mg6 1 0.00000000 0.00000000 0.31396100 1.0
Mg Mg7 1 0.00000000 0.50000000 0.32556700 1.0
Mg Mg8 1 0.50000000 0.75073300 0.92270300 1.0
Mg Mg9 1 0.50000000 0.24926700 0.92270300 1.0
Mg Mg10 1 0.00000000 0.25861100 0.58587800 1.0
Mg Mg11 1 0.00000000 0.74138900 0.58587800 1.0
Mg Mg12 1 0.00000000 0.50000000 0.81396100 1.0
Mg Mg13 1 0.00000000 0.00000000 0.82556700 1.0
Mo Mo14 1 0.50000000 0.00000000 0.17120200 1.0
Mo Mo15 1 0.50000000 0.50000000 0.67120200 1.0
