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HfMg

Traditional Materials TRA

MP-ID: mp-1094181 · Space group: R-3m (#166)

Basic Information

Formula
HfMg
MP-ID
mp-1094181
Elements
2
Sites
2
Density
7.6450
g/cm³
Volume
44.05
ų
Cell a
5.7546
Å
Cell b
5.7546
Å
Cell c
5.7546
Å
α Angle
30.70
°
β Angle
30.70
°
γ Angle
30.70
°
Space Group
R-3m
Point Group
-3m
Crystal System
Trigonal
Bravais Lattice
Trigonal R
Stability
No
Packing Fraction
0.7400

X-ray Diffraction

Diffraction Pattern
X-axis: 2θ (°); Y-axis: relative intensity; CuKa ; λ=1.5406 Å
Diffraction Peaks (Top 24)
2θd (Å)Ihkl
16.18 5.4791 100.0 (1,1,1)
32.69 2.7396 33.8 (2,2,2)
34.42 2.6053 48.8 (1,0,0)
35.74 2.5123 79.8 (1,1,0)
40.63 2.2203 37.4 (2,1,1)
40.63 2.2203 18.7 (1,1,2)
44.00 2.0578 25.0 (2,2,1)
49.94 1.8264 5.8 (3,3,3)
52.14 1.7542 10.2 (3,2,2)
52.14 1.7542 5.1 (2,2,3)
56.79 1.6211 21.1 (3,3,2)
60.80 1.5234 5.7 (1,-1,0)
60.80 1.5234 11.4 (1,0,-1)
63.37 1.4677 5.8 (2,0,1)
63.37 1.4677 11.5 (2,1,0)
67.09 1.3952 12.8 (4,3,3)
68.50 1.3698 4.0 (4,4,4)
70.76 1.3314 7.3 (3,1,2)
70.76 1.3314 14.5 (3,2,1)
71.78 1.3151 4.0 (1,-1,1)
71.78 1.3151 2.0 (1,1,-1)
72.57 1.3026 6.8 (2,0,0)
72.57 1.3026 3.4 (0,0,2)
72.73 1.3003 5.8 (4,4,3)
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Energy Properties

Formation Energy/atom
0.14667
eV/atom
Energy/atom
-5.64716
eV/atom
Energy above Hull
0.1467
eV/atom
Uncorrected Energy
-5.6472
eV/atom
Volume/atom
22.02
ų
c/a Ratio
1.0000

Electronic Properties

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

Magnetic Properties

Magnetic
No
Total Mag. Moment
0.0000
μB
Mag. Ordering
NM
Mag. Sites
0
Magnetization/Volume
0.000000
μB/ų

Elastic Properties

Elastic data not available

Feature Analysis

Composition Overview

Element Composition (atomic fraction)
Composition Info
Major / Matrix Element
Hf · 0.500
Element Family
N/A
Solute Fraction
0.500
Interstitial Fraction
0.000

Traditional Material Features

ROM Blended-Feature Radar
Rating & Classification
Tier
A
Score
0.526
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-1094181
Reference Citation

The crystal structure and related material properties of HfMg were obtained from the Materials Project database (MP-ID: mp-1094181, 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

BibTeX
@article{Horton2025,
  author  = {Horton, Matthew K. and Huck, Patrick and Yang, Ruo Xi and Munro, Jason M. and Dwaraknath, Shyam and Ganose, Alex M. and Kingsbury, Ryan S. and Wen, Mingjian and Shen, Jimmy X. and Mathis, Tyler S. and Kaplan, Aaron D. and Berket, Karlo and Riebesell, Janosh and George, Janine and Rosen, Andrew S. and Spotte-Smith, Evan W. C. and McDermott, Matthew J. and Cohen, Orion A. and Dunn, Alex and Kuner, Matthew C. and Rignanese, Gian-Marco and Petretto, Guido and Waroquiers, David and Griffin, Sinead M. and Neaton, Jeffrey B. and Chrzan, Daryl C. and Asta, Mark and Hautier, Geoffroy and Cholia, Shreyas and Ceder, Gerbrand and Ong, Shyue Ping and Jain, Anubhav and Persson, Kristin A.},
  title   = {Accelerated data-driven materials science with the Materials Project},
  journal = {Nature Materials},
  year    = {2025},
  volume  = {24},
  number  = {10},
  pages   = {1522--1532},
  month   = {oct},
  doi     = {10.1038/s41563-025-02272-0},
  issn    = {1476-4660},
  url     = {https://doi.org/10.1038/s41563-025-02272-0},
  abstract = {The Materials Project was launched formally in 2011 to drive materials discovery forwards through high-throughput computation and open data. More than a decade later, the Materials Project has become an indispensable tool used by more than 600,000 materials researchers around the world. This Perspective describes how the Materials Project, as a data platform and a software ecosystem, has helped to shape research in data-driven materials science. We cover how sustainable software and computational methods have accelerated materials design while becoming more open source and collaborative in nature. Next, we present cases where the Materials Project was used to understand and discover functional materials. We then describe our efforts to meet the needs of an expanding user base, through technical infrastructure updates ranging from data architecture and cloud resources to interactive web applications. Finally, we discuss opportunities to better aid the research community, with the vision that more accessible and easy-to-understand materials data will result in democratized materials knowledge and an increasingly collaborative community.}
}

3D Crystal Structure Rendering

Loading 3D structure…

Style: Ball & Stick
Raw CIF Data
# generated using pymatgen
data_HfMg
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   5.75456514
_cell_length_b   5.75456514
_cell_length_c   5.75456490
_cell_angle_alpha   30.70167065
_cell_angle_beta   30.70167065
_cell_angle_gamma   30.70167479
_symmetry_Int_Tables_number   1
_chemical_formula_structural   HfMg
_chemical_formula_sum   'Hf1 Mg1'
_cell_volume   44.04820631
_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  0.00000000  1.0
  Mg  Mg1  1  0.50000000  0.50000000  0.50000000  1.0
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