HfMg3
传统材料 TRAMP-ID: mp-1016239 · Space group: Pmm2 (#25)
Basic Information
Formula
HfMg3
MP-ID
mp-1016239
Elements
2
Sites
4
Density
4.6794
g/cm³
Volume
89.21
ų
Cell a
3.0257
Å
Cell b
5.0893
Å
Cell c
5.7935
Å
α Angle
90.00
°
β Angle
90.00
°
γ Angle
90.00
°
Space Group
Pmm2
Point Group
mm2
Crystal System
Orthorhombic
Bravais Lattice
oP
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 |
|---|---|---|---|
| 15.29 | 5.7935 | 100.0 | (0,0,1) |
| 17.43 | 5.0893 | 72.4 | (0,1,0) |
| 23.26 | 3.8236 | 71.9 | (0,1,1) |
| 29.52 | 3.0257 | 20.7 | (1,0,0) |
| 30.87 | 2.8968 | 24.5 | (0,0,2) |
| 33.41 | 2.6820 | 46.3 | (1,0,1) |
| 34.48 | 2.6008 | 27.6 | (1,1,0) |
| 35.27 | 2.5447 | 37.2 | (0,2,0) |
| 35.66 | 2.5175 | 63.8 | (0,1,2) |
| 37.92 | 2.3727 | 98.8 | (1,1,1) |
| 38.65 | 2.3298 | 21.0 | (0,2,1) |
| 43.24 | 2.0924 | 14.2 | (1,0,2) |
| 46.64 | 1.9475 | 12.1 | (1,2,0) |
| 46.95 | 1.9353 | 25.0 | (1,1,2) |
| 47.06 | 1.9312 | 5.7 | (0,0,3) |
| 47.56 | 1.9118 | 15.0 | (0,2,2) |
| 49.37 | 1.8460 | 31.2 | (1,2,1) |
| 50.55 | 1.8056 | 9.9 | (0,1,3) |
| 54.06 | 1.6964 | 3.9 | (0,3,0) |
| 56.53 | 1.6281 | 6.7 | (0,3,1) |
| 56.53 | 1.6279 | 18.7 | (1,0,3) |
| 56.98 | 1.6162 | 12.8 | (1,2,2) |
| 59.63 | 1.5505 | 12.2 | (1,1,3) |
| 60.15 | 1.5383 | 5.6 | (0,2,3) |
Energy Properties
Formation Energy/atom
0.19430
eV/atom
Energy/atom
-3.51785
eV/atom
Energy above Hull
0.1943
eV/atom
Uncorrected Energy
-3.5178
eV/atom
Volume/atom
22.30
ų
c/a Ratio
1.9148
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
Mg · 0.750
Element Family
N/A
Solute Fraction
0.250
Interstitial Fraction
0.000
ROM Blended-Feature Radar
Rating & Classification
Tier
A
Score
0.757
Family
Mg-based Alloy
Matrix Element
Mg · 0.750
Related Tasks
Citation & References
Materials Project Page
https://materialsproject.org/materials/mp-1016239
Reference Citation
The crystal structure and related material properties of HfMg3 were obtained from the Materials Project database (MP-ID: mp-1016239, 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
Loading 3D structure…
Style: Ball & Stick
|
Drag to rotate · Scroll to zoom · Right-click to pan
Raw CIF Data
# generated using pymatgen
data_HfMg3
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 3.02573400
_cell_length_b 5.08932300
_cell_length_c 5.79350800
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural HfMg3
_chemical_formula_sum 'Hf1 Mg3'
_cell_volume 89.21386840
_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 0.50000000 0.00000000 0.15988200 1.0
Mg Mg1 1 0.00000000 0.00000000 0.65808500 1.0
Mg Mg2 1 0.00000000 0.50000000 0.33285000 1.0
Mg Mg3 1 0.50000000 0.50000000 0.84918300 1.0
