Basic Information
Formula
HfMg14Fe
MP-ID
mp-1027813
Elements
3
Sites
16
Density
2.7689
g/cm³
Volume
344.59
ų
Cell a
6.2913
Å
Cell b
6.2913
Å
Cell c
10.0531
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 |
|---|---|---|---|
| 8.80 | 10.0531 | 18.8 | (0,0,0,1) |
| 16.27 | 5.4484 | 53.5 | (1,0,-1,0) |
| 17.64 | 5.0266 | 13.8 | (0,0,0,2) |
| 18.52 | 4.7901 | 26.2 | (1,0,-1,1) |
| 24.09 | 3.6945 | 35.4 | (1,0,-1,2) |
| 26.60 | 3.3510 | 3.2 | (0,0,0,3) |
| 28.37 | 3.1456 | 13.2 | (2,-1,-1,0) |
| 29.76 | 3.0021 | 3.4 | (2,-1,-1,1) |
| 29.76 | 3.0021 | 6.8 | (1,1,-2,1) |
| 31.34 | 2.8544 | 10.0 | (1,0,-1,3) |
| 32.88 | 2.7242 | 30.3 | (2,0,-2,0) |
| 33.61 | 2.6665 | 16.5 | (2,-1,-1,2) |
| 34.10 | 2.6294 | 4.7 | (2,0,-2,1) |
| 34.10 | 2.6294 | 2.4 | (0,2,-2,1) |
| 35.73 | 2.5133 | 24.3 | (0,0,0,4) |
| 37.55 | 2.3951 | 100.0 | (2,0,-2,2) |
| 39.28 | 2.2935 | 1.0 | (2,-1,-1,3) |
| 39.28 | 2.2935 | 2.1 | (1,1,-2,3) |
| 39.49 | 2.2822 | 11.7 | (1,0,-1,4) |
| 42.78 | 2.1138 | 1.9 | (2,0,-2,3) |
| 43.97 | 2.0593 | 6.5 | (3,-1,-2,0) |
| 44.93 | 2.0174 | 4.1 | (3,-1,-2,1) |
| 44.93 | 2.0174 | 2.1 | (1,2,-3,1) |
| 46.24 | 1.9635 | 7.1 | (2,-1,-1,4) |
Energy Properties
Formation Energy/atom
0.19546
eV/atom
Energy/atom
-2.38290
eV/atom
Energy above Hull
0.2285
eV/atom
Uncorrected Energy
-2.3829
eV/atom
Volume/atom
21.54
ų
c/a Ratio
1.5980
Electronic Properties
Metallic
Metal
Band Gap
0
eV
Direct Gap
No
CBM
N/A
eV
Magnetic Properties
Magnetic
Yes
Total Mag. Moment
0.0567
μB
Mag. Ordering
FM
Mag. Sites
1
Magnetization/Volume
0.000160
μB/ų
Elastic Properties
Elastic data not available
Feature Analysis
Element Composition (atomic fraction)
Composition Info
Major / Matrix Element
Mg · 0.875
Element Family
N/A
Solute Fraction
0.125
Interstitial Fraction
0.000
ROM Blended-Feature Radar
Rating & Classification
Tier
B
Score
0.670
Family
Mg-based Alloy
Matrix Element
Mg · 0.875
Related Tasks
Related computation task IDs (1)
Citation & References
Materials Project Page
https://materialsproject.org/materials/mp-1027813
Reference Citation
The crystal structure and related material properties of HfMg14Fe were obtained from the Materials Project database (MP-ID: mp-1027813, 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_HfMg14Fe
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 6.29126296
_cell_length_b 6.29126246
_cell_length_c 10.05312158
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 120.00000262
_symmetry_Int_Tables_number 1
_chemical_formula_structural HfMg14Fe
_chemical_formula_sum 'Hf1 Mg14 Fe1'
_cell_volume 344.59359173
_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 0.16300968 0.83150434 0.12500000 1.0
Mg Mg2 1 0.17547979 0.83773939 0.62500000 1.0
Mg Mg3 1 0.66849566 0.33699032 0.12500000 1.0
Mg Mg4 1 0.66226061 0.32452021 0.62500000 1.0
Mg Mg5 1 0.66849566 0.83150434 0.12500000 1.0
Mg Mg6 1 0.66226061 0.83773939 0.62500000 1.0
Mg Mg7 1 0.32545638 0.17454362 0.36226160 1.0
Mg Mg8 1 0.32545638 0.17454362 0.88773840 1.0
Mg Mg9 1 0.32545638 0.65091377 0.36226160 1.0
Mg Mg10 1 0.32545638 0.65091377 0.88773840 1.0
Mg Mg11 1 0.84908623 0.17454362 0.36226160 1.0
Mg Mg12 1 0.84908623 0.17454362 0.88773840 1.0
Mg Mg13 1 0.83333300 0.66666700 0.38241233 1.0
Mg Mg14 1 0.83333300 0.66666700 0.86758767 1.0
Fe Fe15 1 0.16666700 0.33333300 0.12500000 1.0
