HfMg7
传统材料 TRAMP-ID: mp-1016256 · Space group: P-6m2 (#187)
Basic Information
Formula
HfMg7
MP-ID
mp-1016256
Elements
2
Sites
8
Density
3.2137
g/cm³
Volume
180.14
ų
Cell a
6.4082
Å
Cell b
6.4082
Å
Cell c
5.0653
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 |
|---|---|---|---|
| 15.97 | 5.5496 | 100.0 | (1,0,-1,0) |
| 17.51 | 5.0653 | 26.5 | (0,0,0,1) |
| 23.78 | 3.7412 | 76.5 | (1,0,-1,1) |
| 27.84 | 3.2041 | 8.9 | (1,1,-2,0) |
| 27.84 | 3.2041 | 17.8 | (2,-1,-1,0) |
| 32.26 | 2.7748 | 39.8 | (2,0,-2,0) |
| 33.08 | 2.7078 | 11.4 | (1,1,-2,1) |
| 33.08 | 2.7078 | 22.8 | (2,-1,-1,1) |
| 35.44 | 2.5327 | 26.9 | (0,0,0,2) |
| 36.94 | 2.4336 | 76.2 | (2,0,-2,1) |
| 36.94 | 2.4336 | 38.1 | (2,-2,0,1) |
| 39.10 | 2.3041 | 22.4 | (1,0,-1,2) |
| 43.13 | 2.0976 | 10.6 | (3,-1,-2,0) |
| 43.13 | 2.0976 | 5.3 | (3,-2,-1,0) |
| 45.66 | 1.9869 | 14.3 | (2,-1,-1,2) |
| 46.88 | 1.9380 | 27.6 | (3,-1,-2,1) |
| 48.68 | 1.8706 | 16.7 | (2,0,-2,2) |
| 48.68 | 1.8706 | 8.4 | (2,-2,0,2) |
| 49.26 | 1.8499 | 3.8 | (3,0,-3,0) |
| 49.26 | 1.8499 | 1.9 | (3,-3,0,0) |
| 52.68 | 1.7376 | 9.4 | (3,0,-3,1) |
| 54.33 | 1.6884 | 1.4 | (0,0,0,3) |
| 57.01 | 1.6155 | 4.8 | (2,1,-3,2) |
| 57.01 | 1.6155 | 9.5 | (3,-1,-2,2) |
Energy Properties
Formation Energy/atom
0.12850
eV/atom
Energy/atom
-2.54281
eV/atom
Energy above Hull
0.1285
eV/atom
Uncorrected Energy
-2.5428
eV/atom
Volume/atom
22.52
ų
c/a Ratio
0.7905
Electronic Properties
Metallic
Metal
Band Gap
0
eV
Direct Gap
No
CBM
N/A
eV
Magnetic Properties
Magnetic
No
Total Mag. Moment
0.0025
μB
Mag. Ordering
NM
Mag. Sites
0
Magnetization/Volume
0.000010
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
A
Score
0.777
Family
Mg-based Alloy
Matrix Element
Mg · 0.875
Related Tasks
Citation & References
Materials Project Page
https://materialsproject.org/materials/mp-1016256
Reference Citation
The crystal structure and related material properties of HfMg7 were obtained from the Materials Project database (MP-ID: mp-1016256, 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_HfMg7
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 6.40817136
_cell_length_b 6.40817136
_cell_length_c 5.06530600
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 119.99999335
_symmetry_Int_Tables_number 1
_chemical_formula_structural HfMg7
_chemical_formula_sum 'Hf1 Mg7'
_cell_volume 180.13768622
_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 0.00000000 0.00000000 0.50000000 1.0
Mg Mg1 1 0.00219000 0.50109500 0.50000000 1.0
Mg Mg2 1 0.49890500 0.50109500 0.50000000 1.0
Mg Mg3 1 0.49890500 0.99781000 0.50000000 1.0
Mg Mg4 1 0.16360400 0.32720700 0.00000000 1.0
Mg Mg5 1 0.16360400 0.83639600 0.00000000 1.0
Mg Mg6 1 0.67279300 0.83639600 0.00000000 1.0
Mg Mg7 1 0.66666700 0.33333300 0.00000000 1.0
