Mg3Pb
Traditional Materials TRA Elasticity Data ELAMP-ID: mp-978293 · Space group: I4/mmm (#139)
Basic Information
Formula
Mg3Pb
MP-ID
mp-978293
Elements
2
Sites
4
Density
4.9576
g/cm³
Volume
93.82
ų
Cell a
5.5874
Å
Cell b
5.5874
Å
Cell c
5.5874
Å
α Angle
132.21
°
β Angle
132.21
°
γ Angle
69.89
°
Space Group
I4/mmm
Point Group
4/mmm
Crystal System
Tetragonal
Bravais Lattice
tI
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 |
|---|---|---|---|
| 19.38 | 4.5799 | 33.0 | (1,1,-1) |
| 21.90 | 4.0578 | 100.0 | (1,0,0) |
| 27.88 | 3.2005 | 28.3 | (0,0,1) |
| 34.18 | 2.6234 | 84.3 | (1,1,0) |
| 35.46 | 2.5312 | 30.8 | (2,1,-1) |
| 39.35 | 2.2900 | 14.4 | (2,2,-2) |
| 39.83 | 2.2631 | 27.8 | (1,-1,1) |
| 44.66 | 2.0289 | 16.5 | (2,0,0) |
| 45.92 | 1.9765 | 30.5 | (1,0,1) |
| 48.91 | 1.8623 | 12.8 | (2,2,-1) |
| 54.00 | 1.6981 | 9.6 | (3,2,-2) |
| 54.38 | 1.6871 | 18.8 | (2,1,0) |
| 57.23 | 1.6097 | 19.3 | (3,1,-1) |
| 57.60 | 1.6002 | 9.5 | (0,0,2) |
| 60.66 | 1.5266 | 1.7 | (3,3,-3) |
| 61.37 | 1.5107 | 6.6 | (1,1,1) |
| 62.38 | 1.4887 | 6.3 | (2,-1,1) |
| 65.18 | 1.4313 | 5.6 | (1,-1,2) |
| 68.04 | 1.3779 | 11.5 | (3,3,-2) |
| 68.71 | 1.3661 | 22.4 | (2,0,1) |
| 69.16 | 1.3583 | 9.4 | (3,2,-1) |
| 69.49 | 1.3526 | 4.7 | (3,0,0) |
| 71.99 | 1.3117 | 9.8 | (2,2,0) |
| 75.05 | 1.2656 | 3.8 | (4,2,-2) |
Energy Properties
Formation Energy/atom
-0.01343
eV/atom
Energy/atom
-2.16445
eV/atom
Energy above Hull
0.0139
eV/atom
Uncorrected Energy
-17.2553
eV/atom
Volume/atom
23.46
ų
c/a Ratio
1.0000
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
KVRH
36.348
GPa
GVRH
18.965
GPa
Young's Modulus E
48.466
GPa
Poisson Ratio ν
0.278
Pugh Ratio K/G
1.917
Vickers Hardness Est.
2.225
GPa
Ductility
Brittle
Anisotropy
0.281
Lame λ
23.705
GPa
Feature Analysis
Composition Overview
Element Composition (atomic fraction)
Composition Info
Major / Matrix Element
Mg · 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
0.877
Family
Mg-based Alloy
Matrix Element
Mg · 0.750
Elasticity Features
Elastic Modulus Comparison (GPa)
Elastic Features
Elastic Anisotropy AU
0.2810
Homogeneous Poisson ν
0.2780
Debye Temperature
226.5
K
Sound Velocity
2,178.6
m/s
Homogeneity
0.2780
Related Tasks
Related computation task IDs (1)
Citation & References
Materials Project Page
https://materialsproject.org/materials/mp-978293
Reference Citation
The crystal structure and related material properties of Mg3Pb were obtained from the Materials Project database (MP-ID: mp-978293, 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_Mg3Pb
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.58735805
_cell_length_b 5.58735805
_cell_length_c 5.58735805
_cell_angle_alpha 132.21331286
_cell_angle_beta 132.21331286
_cell_angle_gamma 69.89233036
_symmetry_Int_Tables_number 1
_chemical_formula_structural Mg3Pb
_chemical_formula_sum 'Mg3 Pb1'
_cell_volume 93.82430558
_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 0.50000000 0.50000000 0.00000000 1.0
Mg Mg1 1 0.75000000 0.25000000 0.50000000 1.0
Mg Mg2 1 0.25000000 0.75000000 0.50000000 1.0
Pb Pb3 1 -0.00000000 0.00000000 0.00000000 1.0
