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Mg5Pb

Traditional Materials TRA

MP-ID: mp-1185818 · Space group: P-62m (#189)

Basic Information

Formula
Mg5Pb
MP-ID
mp-1185818
Elements
2
Sites
6
Density
3.8917
g/cm³
Volume
140.26
ų
Cell a
5.6343
Å
Cell b
5.6343
Å
Cell c
5.1019
Å
α Angle
90.00
°
β Angle
90.00
°
γ Angle
120.00
°
Space Group
P-62m
Point Group
-6m2
Crystal System
Hexagonal
Bravais Lattice
Hexagonal P
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
17.38 5.1019 34.4 (0,0,0,1)
18.18 4.8795 90.3 (1,0,-1,0)
25.26 3.5263 90.7 (1,0,-1,1)
31.76 2.8172 40.8 (2,-1,-1,0)
35.18 2.5509 22.3 (0,0,0,2)
36.43 2.4662 100.0 (2,-1,-1,1)
36.84 2.4397 18.2 (2,0,-2,0)
39.88 2.2607 26.8 (1,0,-1,2)
41.01 2.2010 24.0 (2,0,-2,1)
48.12 1.8909 26.1 (2,-1,-1,2)
49.42 1.8443 15.4 (3,-1,-2,0)
51.86 1.7632 14.1 (2,0,-2,2)
52.78 1.7344 24.9 (3,-1,-2,1)
53.91 1.7006 2.0 (0,0,0,3)
56.59 1.6265 16.9 (3,0,-3,0)
57.38 1.6059 10.1 (1,0,-1,3)
59.67 1.5496 8.9 (3,0,-3,1)
62.10 1.4946 15.9 (3,-1,-2,2)
63.94 1.4559 19.4 (2,-1,-1,3)
66.36 1.4086 5.1 (4,-2,-2,0)
67.09 1.3951 5.9 (2,0,-2,3)
68.41 1.3714 19.1 (3,0,-3,2)
69.19 1.3578 15.3 (4,-2,-2,1)
69.45 1.3533 5.3 (4,-1,-3,0)
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Energy Properties

Formation Energy/atom
0.01972
eV/atom
Energy/atom
-1.95777
eV/atom
Energy above Hull
0.0379
eV/atom
Uncorrected Energy
-12.8732
eV/atom
Volume/atom
23.38
ų
c/a Ratio
0.9055

Electronic Properties

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

Magnetic Properties

Magnetic
Yes
Total Mag. Moment
0.0000
μB
Mag. Ordering
Unknown
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
Mg · 0.833
Element Family
N/A
Solute Fraction
0.167
Interstitial Fraction
0.000

Traditional Material Features

ROM Blended-Feature Radar
Rating & Classification
Tier
A
Score
0.852
Family
Mg-based Alloy
Matrix Element
Mg · 0.833

Related Tasks

Related computation task IDs (1)

Citation & References

Materials Project Page
https://materialsproject.org/materials/mp-1185818
Reference Citation

The crystal structure and related material properties of Mg5Pb were obtained from the Materials Project database (MP-ID: mp-1185818, 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_Mg5Pb
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   5.63432020
_cell_length_b   5.63432020
_cell_length_c   5.10187260
_cell_angle_alpha   90.00000000
_cell_angle_beta   90.00000000
_cell_angle_gamma   120.00000049
_symmetry_Int_Tables_number   1
_chemical_formula_structural   Mg5Pb
_chemical_formula_sum   'Mg5 Pb1'
_cell_volume   140.26305320
_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
  Mg  Mg0  1  0.00000000  0.65667161  0.00000000  1.0
  Mg  Mg1  1  0.33333300  0.66666700  0.50000000  1.0
  Mg  Mg2  1  0.65667161  0.00000000  0.00000000  1.0
  Mg  Mg3  1  0.66666700  0.33333300  0.50000000  1.0
  Mg  Mg4  1  0.34332839  0.34332839  -0.00000000  1.0
  Pb  Pb5  1  0.00000000  0.00000000  0.50000000  1.0
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