HfMg
传统材料 TRAMP-ID: mp-1097929 · Space group: P6_3mc (#186)
Basic Information
Formula
HfMg
MP-ID
mp-1097929
Elements
2
Sites
4
Density
7.4064
g/cm³
Volume
90.94
ų
Cell a
3.0317
Å
Cell b
3.0317
Å
Cell c
11.4241
Å
α Angle
90.00
°
β Angle
90.00
°
γ Angle
120.00
°
Space Group
P6_3mc
Point Group
6mm
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 |
|---|---|---|---|
| 15.51 | 5.7120 | 100.0 | (0,0,0,2) |
| 31.32 | 2.8560 | 33.2 | (0,0,0,4) |
| 34.15 | 2.6256 | 20.3 | (1,0,-1,0) |
| 35.07 | 2.5589 | 85.2 | (1,0,-1,1) |
| 37.71 | 2.3856 | 17.4 | (1,0,-1,2) |
| 41.79 | 2.1616 | 39.9 | (1,0,-1,3) |
| 41.79 | 2.1616 | 19.9 | (1,-1,0,3) |
| 47.01 | 1.9329 | 16.3 | (1,0,-1,4) |
| 47.77 | 1.9040 | 6.5 | (0,0,0,6) |
| 53.14 | 1.7236 | 15.4 | (1,0,-1,5) |
| 53.14 | 1.7236 | 7.7 | (1,-1,0,5) |
| 60.02 | 1.5414 | 5.0 | (1,0,-1,6) |
| 61.14 | 1.5159 | 15.2 | (2,-1,-1,0) |
| 63.49 | 1.4652 | 5.2 | (1,1,-2,2) |
| 63.49 | 1.4652 | 10.4 | (2,-1,-1,2) |
| 65.35 | 1.4280 | 3.8 | (0,0,0,8) |
| 67.59 | 1.3861 | 15.9 | (1,0,-1,7) |
| 70.31 | 1.3390 | 19.6 | (2,-1,-1,4) |
| 71.92 | 1.3128 | 1.6 | (2,0,-2,0) |
| 72.47 | 1.3042 | 7.0 | (2,0,-2,1) |
| 72.47 | 1.3042 | 3.5 | (2,-2,0,1) |
| 74.11 | 1.2794 | 1.7 | (2,0,-2,2) |
| 75.84 | 1.2545 | 3.7 | (1,0,-1,8) |
| 76.80 | 1.2411 | 10.1 | (2,0,-2,3) |
Energy Properties
Formation Energy/atom
0.30955
eV/atom
Energy/atom
-5.48428
eV/atom
Energy above Hull
0.3096
eV/atom
Uncorrected Energy
-5.4843
eV/atom
Volume/atom
22.73
ų
c/a Ratio
3.7682
Electronic Properties
Metallic
Metal
Band Gap
0
eV
Direct Gap
No
CBM
N/A
eV
Magnetic Properties
Magnetic
No
Total Mag. Moment
0.0018
μB
Mag. Ordering
NM
Mag. Sites
0
Magnetization/Volume
0.000020
μB/ų
Elastic Properties
Elastic data not available
Feature Analysis
Element Composition (atomic fraction)
Composition Info
Major / Matrix Element
Hf · 0.500
Element Family
N/A
Solute Fraction
0.500
Interstitial Fraction
0.000
ROM Blended-Feature Radar
Rating & Classification
Tier
A
Score
0.424
Family
Binary Alloy
Matrix Element
Hf · 0.500
Related Tasks
Related computation task IDs (1)
Citation & References
Materials Project Page
https://materialsproject.org/materials/mp-1097929
Reference Citation
The crystal structure and related material properties of HfMg were obtained from the Materials Project database (MP-ID: mp-1097929, 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_HfMg
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 3.03172983
_cell_length_b 3.03172983
_cell_length_c 11.42406600
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 119.99999627
_symmetry_Int_Tables_number 1
_chemical_formula_structural HfMg
_chemical_formula_sum 'Hf2 Mg2'
_cell_volume 90.93526674
_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 0.33333300 0.66666700 0.94678200 1.0
Hf Hf1 1 0.66666700 0.33333300 0.44678200 1.0
Mg Mg2 1 0.33333300 0.66666700 0.67821800 1.0
Mg Mg3 1 0.66666700 0.33333300 0.17821800 1.0
