HfMg6Nb
High-Entropy Materials HEA Traditional Materials TRAMP-ID: mp-1016597 · Space group: Amm2 (#38)
Basic Information
Formula
HfMg6Nb
MP-ID
mp-1016597
Elements
3
Sites
16
Density
4.0486
g/cm³
Volume
342.25
ų
Cell a
5.0734
Å
Cell b
5.9197
Å
Cell c
11.3959
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 |
|---|---|---|---|
| 15.55 | 5.6980 | 86.1 | (0,0,2) |
| 16.88 | 5.2532 | 15.4 | (0,1,1) |
| 17.48 | 5.0734 | 61.9 | (1,0,0) |
| 23.48 | 3.7891 | 58.0 | (1,0,2) |
| 24.39 | 3.6493 | 15.2 | (1,1,1) |
| 27.91 | 3.1970 | 5.1 | (0,1,3) |
| 30.19 | 2.9599 | 16.6 | (0,2,0) |
| 31.40 | 2.8490 | 21.6 | (0,0,4) |
| 33.12 | 2.7048 | 7.0 | (1,1,3) |
| 34.14 | 2.6266 | 44.1 | (0,2,2) |
| 35.10 | 2.5566 | 22.2 | (1,2,0) |
| 35.39 | 2.5367 | 41.0 | (2,0,0) |
| 36.16 | 2.4841 | 67.9 | (1,0,4) |
| 38.60 | 2.3325 | 100.0 | (1,2,2) |
| 38.86 | 2.3174 | 18.0 | (2,0,2) |
| 39.45 | 2.2843 | 4.1 | (2,1,1) |
| 42.50 | 2.1270 | 2.1 | (0,1,5) |
| 44.12 | 2.0526 | 10.6 | (0,2,4) |
| 45.65 | 1.9871 | 2.9 | (2,1,3) |
| 46.28 | 1.9616 | 2.4 | (1,1,5) |
| 46.72 | 1.9443 | 1.5 | (0,3,1) |
| 47.19 | 1.9261 | 9.8 | (2,2,0) |
| 47.80 | 1.9028 | 20.8 | (1,2,4) |
| 47.89 | 1.8993 | 4.4 | (0,0,6) |
Energy Properties
Formation Energy/atom
0.23712
eV/atom
Energy/atom
-3.49304
eV/atom
Energy above Hull
0.2371
eV/atom
Uncorrected Energy
-3.4930
eV/atom
Volume/atom
21.39
ų
c/a Ratio
2.2462
Electronic Properties
Metallic
Metal
Band Gap
0
eV
Direct Gap
No
CBM
N/A
eV
Magnetic Properties
Magnetic
Yes
Total Mag. Moment
1.3551
μB
Mag. Ordering
FM
Mag. Sites
1
Magnetization/Volume
0.003960
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
1.6253
Ω > 1.1 favors solid solution
Atomic Size Mismatch δr
2.906%
δr < 6.6% favors single-phase solid solution
Electronegativity Diff Δχ
0.0964
smaller = more stable mixing
VEC
2.625
valence electron concentration, affects phase stability
Mix Enthalpy ΔH_mix
-5.077
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
0.671
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-1016597
Reference Citation
The crystal structure and related material properties of HfMg6Nb were obtained from the Materials Project database (MP-ID: mp-1016597, 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_HfMg6Nb
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.07335100
_cell_length_b 5.91971000
_cell_length_c 11.39589900
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural HfMg6Nb
_chemical_formula_sum 'Hf2 Mg12 Nb2'
_cell_volume 342.25037541
_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 0.17181600 1.0
Hf Hf1 1 0.50000000 0.00000000 0.67181600 1.0
Mg Mg2 1 0.50000000 0.25025900 0.42180400 1.0
Mg Mg3 1 0.50000000 0.74974100 0.42180400 1.0
Mg Mg4 1 0.00000000 0.75519800 0.08482000 1.0
Mg Mg5 1 0.00000000 0.24480200 0.08482000 1.0
Mg Mg6 1 0.00000000 0.00000000 0.31895100 1.0
Mg Mg7 1 0.00000000 0.50000000 0.32601300 1.0
Mg Mg8 1 0.50000000 0.75025900 0.92180400 1.0
Mg Mg9 1 0.50000000 0.24974100 0.92180400 1.0
Mg Mg10 1 0.00000000 0.25519800 0.58482000 1.0
Mg Mg11 1 0.00000000 0.74480200 0.58482000 1.0
Mg Mg12 1 0.00000000 0.50000000 0.81895100 1.0
Mg Mg13 1 0.00000000 0.00000000 0.82601300 1.0
Nb Nb14 1 0.50000000 0.00000000 0.16996900 1.0
Nb Nb15 1 0.50000000 0.50000000 0.66996900 1.0
