Basic Information
Formula
HfMg6Fe
MP-ID
mp-1022127
Elements
3
Sites
16
Density
3.8340
g/cm³
Volume
329.31
ų
Cell a
4.9791
Å
Cell b
5.8988
Å
Cell c
11.2120
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 |
|---|---|---|---|
| 15.81 | 5.6060 | 75.1 | (0,0,2) |
| 16.98 | 5.2204 | 43.3 | (0,1,1) |
| 17.81 | 4.9791 | 52.8 | (1,0,0) |
| 23.90 | 3.7228 | 48.3 | (1,0,2) |
| 24.71 | 3.6031 | 41.3 | (1,1,1) |
| 28.27 | 3.1570 | 13.6 | (0,1,3) |
| 30.30 | 2.9494 | 14.7 | (0,2,0) |
| 31.93 | 2.8030 | 18.2 | (0,0,4) |
| 33.61 | 2.6663 | 20.2 | (1,1,3) |
| 34.36 | 2.6102 | 45.4 | (0,2,2) |
| 35.37 | 2.5376 | 19.5 | (1,2,0) |
| 36.08 | 2.4896 | 41.9 | (2,0,0) |
| 36.80 | 2.4426 | 70.1 | (1,0,4) |
| 38.96 | 2.3118 | 100.0 | (1,2,2) |
| 39.61 | 2.2753 | 15.5 | (2,0,2) |
| 40.13 | 2.2471 | 10.7 | (2,1,1) |
| 43.16 | 2.0961 | 6.5 | (0,1,5) |
| 44.60 | 2.0318 | 9.0 | (0,2,4) |
| 46.45 | 1.9549 | 7.4 | (2,1,3) |
| 46.91 | 1.9367 | 3.8 | (0,3,1) |
| 47.04 | 1.9319 | 6.5 | (1,1,5) |
| 47.81 | 1.9024 | 8.4 | (2,2,0) |
| 48.38 | 1.8812 | 17.6 | (1,2,4) |
| 48.73 | 1.8687 | 3.2 | (0,0,6) |
Energy Properties
Formation Energy/atom
0.23805
eV/atom
Energy/atom
-3.28821
eV/atom
Energy above Hull
0.3041
eV/atom
Uncorrected Energy
-3.2882
eV/atom
Volume/atom
20.58
ų
c/a Ratio
2.2518
Electronic Properties
Metallic
Metal
Band Gap
0
eV
Direct Gap
No
CBM
N/A
eV
Magnetic Properties
Magnetic
Yes
Total Mag. Moment
3.5060
μB
Mag. Ordering
FiM
Mag. Sites
2
Magnetization/Volume
0.010650
μB/ų
Elastic Properties
Elastic data not available
Feature Analysis
Element Composition (atomic fraction)
Composition Info
Major / Matrix Element
Mg · 0.750
Element Family
N/A
Solute Fraction
0.250
Interstitial Fraction
0.000
ROM Blended-Feature Radar
Rating & Classification
Tier
C
Score
0.589
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-1022127
Reference Citation
The crystal structure and related material properties of HfMg6Fe were obtained from the Materials Project database (MP-ID: mp-1022127, 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_HfMg6Fe
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.97914500
_cell_length_b 5.89883400
_cell_length_c 11.21200600
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural HfMg6Fe
_chemical_formula_sum 'Hf2 Mg12 Fe2'
_cell_volume 329.30950797
_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 0.17696000 1.0
Hf Hf1 1 0.50000000 0.00000000 0.67696000 1.0
Mg Mg2 1 0.50000000 0.25162700 0.42541700 1.0
Mg Mg3 1 0.50000000 0.74837300 0.42541700 1.0
Mg Mg4 1 0.00000000 0.75453400 0.08358600 1.0
Mg Mg5 1 0.00000000 0.24546600 0.08358600 1.0
Mg Mg6 1 0.00000000 0.00000000 0.31146100 1.0
Mg Mg7 1 0.00000000 0.50000000 0.32955200 1.0
Mg Mg8 1 0.50000000 0.75162700 0.92541700 1.0
Mg Mg9 1 0.50000000 0.24837300 0.92541700 1.0
Mg Mg10 1 0.00000000 0.25453400 0.58358600 1.0
Mg Mg11 1 0.00000000 0.74546600 0.58358600 1.0
Mg Mg12 1 0.00000000 0.50000000 0.81146100 1.0
Mg Mg13 1 0.00000000 0.00000000 0.82955200 1.0
Fe Fe14 1 0.50000000 0.00000000 0.16401600 1.0
Fe Fe15 1 0.50000000 0.50000000 0.66401600 1.0
