Basic Information
Formula
HfMg14Ni
MP-ID
mp-1028337
Elements
3
Sites
16
Density
2.7992
g/cm³
Volume
342.56
ų
Cell a
6.2776
Å
Cell b
6.2776
Å
Cell c
10.0375
Å
α Angle
90.00
°
β Angle
90.00
°
γ Angle
120.00
°
Space Group
P-6m2
Point Group
-6m2
Crystal System
Hexagonal
Bravais Lattice
hP
Stability
No
Packing Fraction
0.7405
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 |
|---|---|---|---|
| 8.81 | 10.0375 | 17.0 | (0,0,0,1) |
| 16.30 | 5.4365 | 55.8 | (1,0,-1,0) |
| 17.67 | 5.0187 | 14.3 | (0,0,0,2) |
| 18.56 | 4.7804 | 23.2 | (1,0,-1,1) |
| 24.13 | 3.6877 | 36.7 | (1,0,-1,2) |
| 26.64 | 3.3458 | 2.8 | (0,0,0,3) |
| 28.44 | 3.1388 | 13.8 | (2,-1,-1,0) |
| 29.82 | 2.9957 | 9.0 | (2,-1,-1,1) |
| 31.39 | 2.8494 | 8.8 | (1,0,-1,3) |
| 32.95 | 2.7183 | 30.5 | (2,0,-2,0) |
| 33.68 | 2.6612 | 5.8 | (2,-1,-1,2) |
| 33.68 | 2.6612 | 11.5 | (1,1,-2,2) |
| 34.17 | 2.6238 | 4.1 | (2,0,-2,1) |
| 34.17 | 2.6238 | 2.0 | (0,2,-2,1) |
| 35.78 | 2.5094 | 24.5 | (0,0,0,4) |
| 37.63 | 2.3902 | 100.0 | (2,0,-2,2) |
| 39.36 | 2.2892 | 2.8 | (2,-1,-1,3) |
| 39.55 | 2.2784 | 12.4 | (1,0,-1,4) |
| 42.87 | 2.1098 | 1.7 | (2,0,-2,3) |
| 44.07 | 2.0548 | 2.3 | (3,-1,-2,0) |
| 44.07 | 2.0548 | 4.5 | (2,1,-3,0) |
| 45.03 | 2.0131 | 1.8 | (3,-1,-2,1) |
| 45.03 | 2.0131 | 3.6 | (2,1,-3,1) |
| 46.32 | 1.9600 | 2.5 | (2,-1,-1,4) |
Energy Properties
Formation Energy/atom
0.09565
eV/atom
Energy/atom
-2.31460
eV/atom
Energy above Hull
0.1605
eV/atom
Uncorrected Energy
-2.3146
eV/atom
Volume/atom
21.41
ų
c/a Ratio
1.5989
Electronic Properties
Metallic
Metal
Band Gap
0
eV
Direct Gap
No
CBM
N/A
eV
Magnetic Properties
Magnetic
No
Total Mag. Moment
0.0000
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 · 0.875
Element Family
Alkali-AlkEarth
Solute Fraction
0.125
Interstitial Fraction
0.000
Composite Radar (normalized)
Element-Class Share
Mix Entropy ΔS/R
0.4634
HEA criterion (>1.0 = high entropy)
Mix Entropy ΔS
3.8528
J/mol·K
Ω Parameter
0.5643
Ω > 1.1 favors solid solution
Atomic Size Mismatch δr
5.518%
δr < 6.6% favors single-phase solid solution
Electronegativity Diff Δχ
0.1454
smaller = more stable mixing
VEC
2.625
valence electron concentration, affects phase stability
Mix Enthalpy ΔH_mix
-7.321
kJ/mol; negative = exothermic mixing
Entropy Norm
0.4218
SS Former
1
Phase Tendency
SS
Related Tasks
Related computation task IDs (1)
Citation & References
Materials Project Page
https://materialsproject.org/materials/mp-1028337
Reference Citation
The crystal structure and related material properties of HfMg14Ni were obtained from the Materials Project database (MP-ID: mp-1028337, 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
Loading 3D structure…
Style: Ball & Stick
|
Drag to rotate · Scroll to zoom · Right-click to pan
Raw CIF Data
# generated using pymatgen
data_HfMg14Ni
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 6.27758014
_cell_length_b 6.27757965
_cell_length_c 10.03745058
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 120.00000258
_symmetry_Int_Tables_number 1
_chemical_formula_structural HfMg14Ni
_chemical_formula_sum 'Hf1 Mg14 Ni1'
_cell_volume 342.56148912
_cell_formula_units_Z 1
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 0.16666700 0.33333300 0.62500000 1.0
Mg Mg1 1 0.16229015 0.83114458 0.12500000 1.0
Mg Mg2 1 0.17693201 0.83846550 0.62500000 1.0
Mg Mg3 1 0.66885542 0.33770985 0.12500000 1.0
Mg Mg4 1 0.66153450 0.32306799 0.62500000 1.0
Mg Mg5 1 0.66885542 0.83114458 0.12500000 1.0
Mg Mg6 1 0.66153450 0.83846550 0.62500000 1.0
Mg Mg7 1 0.32479116 0.17520884 0.36346487 1.0
Mg Mg8 1 0.32479116 0.17520884 0.88653513 1.0
Mg Mg9 1 0.32479116 0.64958333 0.36346487 1.0
Mg Mg10 1 0.32479116 0.64958333 0.88653513 1.0
Mg Mg11 1 0.85041667 0.17520884 0.36346487 1.0
Mg Mg12 1 0.85041667 0.17520884 0.88653513 1.0
Mg Mg13 1 0.83333300 0.66666700 0.38213008 1.0
Mg Mg14 1 0.83333300 0.66666700 0.86786992 1.0
Ni Ni15 1 0.16666700 0.33333300 0.12500000 1.0
