HfMg
传统材料 TRAMP-ID: mp-1094978 · Space group: P6_3/mmc (#194)
Basic Information
Formula
HfMg
MP-ID
mp-1094978
Elements
2
Sites
4
Density
5.4346
g/cm³
Volume
123.93
ų
Cell a
5.0268
Å
Cell b
5.0268
Å
Cell c
5.6633
Å
α Angle
90.00
°
β Angle
90.00
°
γ Angle
120.00
°
Space Group
P6_3/mmc
Point Group
6/mmm
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 |
|---|---|---|---|
| 20.40 | 4.3533 | 27.0 | (1,-1,0,0) |
| 20.40 | 4.3533 | 54.1 | (1,0,-1,0) |
| 25.81 | 3.4514 | 50.0 | (1,-1,0,1) |
| 25.81 | 3.4514 | 100.0 | (1,0,-1,1) |
| 31.60 | 2.8316 | 36.4 | (0,0,0,2) |
| 35.72 | 2.5134 | 78.7 | (2,-1,-1,0) |
| 37.90 | 2.3737 | 33.5 | (1,0,-1,2) |
| 41.49 | 2.1767 | 4.3 | (2,-2,0,0) |
| 41.49 | 2.1767 | 8.7 | (2,0,-2,0) |
| 44.60 | 2.0318 | 11.9 | (2,-2,0,1) |
| 44.60 | 2.0318 | 23.7 | (2,0,-2,1) |
| 48.43 | 1.8797 | 66.8 | (2,-1,-1,2) |
| 52.86 | 1.7319 | 21.8 | (1,0,-1,3) |
| 53.07 | 1.7257 | 12.7 | (2,0,-2,2) |
| 55.88 | 1.6454 | 7.3 | (3,-1,-2,0) |
| 55.88 | 1.6454 | 3.6 | (2,1,-3,0) |
| 58.41 | 1.5801 | 10.8 | (3,-2,-1,1) |
| 58.41 | 1.5801 | 21.7 | (3,-1,-2,1) |
| 64.18 | 1.4511 | 4.8 | (3,-3,0,0) |
| 64.18 | 1.4511 | 9.6 | (3,0,-3,0) |
| 65.44 | 1.4261 | 3.9 | (2,-2,0,3) |
| 65.44 | 1.4261 | 7.7 | (2,0,-2,3) |
| 65.62 | 1.4227 | 4.5 | (3,-2,-1,2) |
| 65.62 | 1.4227 | 9.0 | (3,-1,-2,2) |
Energy Properties
Formation Energy/atom
1.62640
eV/atom
Energy/atom
-4.16743
eV/atom
Energy above Hull
1.6264
eV/atom
Uncorrected Energy
-4.1674
eV/atom
Volume/atom
30.98
ų
c/a Ratio
1.1266
Electronic Properties
Metallic
Metal
Band Gap
0
eV
Direct Gap
No
CBM
N/A
eV
Magnetic Properties
Magnetic
No
Total Mag. Moment
0.0125
μB
Mag. Ordering
NM
Mag. Sites
0
Magnetization/Volume
0.000100
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-1094978
Reference Citation
The crystal structure and related material properties of HfMg were obtained from the Materials Project database (MP-ID: mp-1094978, 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 5.02675069
_cell_length_b 5.02675069
_cell_length_c 5.66327500
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 120.00000914
_symmetry_Int_Tables_number 1
_chemical_formula_structural HfMg
_chemical_formula_sum 'Hf2 Mg2'
_cell_volume 123.92899724
_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 0.75000000 1.0
Hf Hf1 1 0.66666700 0.33333300 0.25000000 1.0
Mg Mg2 1 0.33333300 0.66666700 0.25000000 1.0
Mg Mg3 1 0.66666700 0.33333300 0.75000000 1.0
