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Hf3Mg

Traditional Materials TRA

MP-ID: mp-1094259 · Space group: P6_3/mmc (#194)

Materials Project API

Basic Information

Formula
Hf3Mg
MP-ID
mp-1094259
Elements
2
Sites
8
Density
10.6494
g/cm³
Volume
174.57
ų
Cell a
6.2843
Å
Cell b
6.2843
Å
Cell c
5.1042
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)
2θd (Å)Ihkl
16.29 5.4423 8.3 (1,0,-1,0)
23.90 3.7230 24.0 (1,0,-1,1)
28.40 3.1421 10.1 (2,-1,-1,0)
32.92 2.7212 23.6 (2,0,-2,0)
35.16 2.5521 26.4 (0,0,0,2)
37.45 2.4012 100.0 (2,0,-2,1)
38.98 2.3107 2.0 (1,0,-1,2)
44.02 2.0570 1.3 (3,-1,-2,0)
45.80 1.9810 5.6 (2,-1,-1,2)
47.67 1.9079 7.0 (3,-1,-2,1)
48.93 1.8615 15.7 (2,0,-2,2)
50.30 1.8141 2.2 (3,0,-3,0)
56.68 1.6239 2.4 (1,0,-1,3)
57.55 1.6016 1.8 (3,-1,-2,2)
58.77 1.5711 18.2 (4,-2,-2,0)
62.85 1.4786 2.2 (3,0,-3,2)
64.36 1.4475 1.1 (4,-3,-1,1)
64.36 1.4475 2.1 (4,-1,-3,1)
64.60 1.4426 20.5 (2,0,-2,3)
69.03 1.3606 2.8 (4,0,-4,0)
70.37 1.3379 21.2 (4,-2,-2,2)
71.80 1.3147 15.0 (4,0,-4,1)
72.03 1.3111 2.1 (3,-1,-2,3)
74.33 1.2761 3.0 (0,0,0,4)
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Energy Properties

Formation Energy/atom
0.10985
eV/atom
Energy/atom
-7.76565
eV/atom
Energy above Hull
0.1099
eV/atom
Uncorrected Energy
-7.7657
eV/atom
Volume/atom
21.82
ų
c/a Ratio
0.8122

Electronic Properties

Metallic
Metal
Band Gap
0
eV
Direct Gap
No
CBM
N/A
eV

Magnetic Properties

Magnetic
No
Total Mag. Moment
0.1843
μB
Mag. Ordering
NM
Mag. Sites
0
Magnetization/Volume
0.001060
μB/ų

Elastic Properties

Elastic data not available

Feature Analysis

Composition Overview

Element Composition (atomic fraction)
Composition Info
Major / Matrix Element
Hf · 0.750
Element Family
N/A
Solute Fraction
0.250
Interstitial Fraction
0.000

Traditional Material Features

ROM Blended-Feature Radar
Rating & Classification
Tier
A
Score
0.648
Family
Binary Alloy
Matrix Element
Hf · 0.750

Related Tasks

Related computation task IDs (1)
aaadbagv

Citation & References

Materials Project Page
https://materialsproject.org/materials/mp-1094259
Reference Citation

The crystal structure and related material properties of Hf3Mg were obtained from the Materials Project database (MP-ID: mp-1094259, 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
Raw CIF Data 
# generated using pymatgen
data_Hf3Mg
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   6.28427406
_cell_length_b   6.28427406
_cell_length_c   5.10419200
_cell_angle_alpha   90.00000000
_cell_angle_beta   90.00000000
_cell_angle_gamma   120.00000065
_symmetry_Int_Tables_number   1
_chemical_formula_structural   Hf3Mg
_chemical_formula_sum   'Hf6 Mg2'
_cell_volume   174.56929770
_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  0.66444400  0.83222200  0.75000000  1.0
  Hf  Hf1  1  0.16777800  0.33555600  0.75000000  1.0
  Hf  Hf2  1  0.16777800  0.83222200  0.75000000  1.0
  Hf  Hf3  1  0.83222200  0.66444400  0.25000000  1.0
  Hf  Hf4  1  0.83222200  0.16777800  0.25000000  1.0
  Hf  Hf5  1  0.33555600  0.16777800  0.25000000  1.0
  Mg  Mg6  1  0.66666700  0.33333300  0.75000000  1.0
  Mg  Mg7  1  0.33333300  0.66666700  0.25000000  1.0
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