Li3Pb
Traditional Materials TRA Elasticity Data ELAMP-ID: mp-30760 · Space group: Fm-3m (#225)
Basic Information
Formula
Li3Pb
MP-ID
mp-30760
Elements
2
Sites
4
Density
5.1882
g/cm³
Volume
72.98
ų
Cell a
4.7006
Å
Cell b
4.7006
Å
Cell c
4.7006
Å
α Angle
120.41
°
β Angle
120.41
°
γ Angle
89.29
°
Space Group
Fm-3m
Point Group
m-3m
Crystal System
Cubic
Bravais Lattice
cF
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)
| 2θ | d (Å) | I | hkl |
|---|---|---|---|
| 23.23 | 3.8299 | 100.0 | (1,0,-1) |
| 26.66 | 3.3443 | 18.0 | (1,1,-1) |
| 26.99 | 3.3032 | 34.9 | (1,-1,0) |
| 38.30 | 2.3501 | 34.6 | (2,0,-1) |
| 38.54 | 2.3357 | 17.0 | (1,-1,1) |
| 45.06 | 2.0121 | 18.2 | (2,1,-2) |
| 45.49 | 1.9941 | 35.4 | (2,-1,-1) |
| 47.48 | 1.9149 | 15.7 | (2,0,-2) |
| 54.91 | 1.6722 | 3.1 | (2,2,-2) |
| 55.65 | 1.6516 | 6.0 | (2,-2,0) |
| 60.76 | 1.5245 | 15.2 | (3,0,-2) |
| 61.10 | 1.5166 | 7.5 | (2,-1,-2) |
| 62.23 | 1.4919 | 7.1 | (2,2,-3) |
| 62.74 | 1.4809 | 6.9 | (3,-1,-1) |
| 62.91 | 1.4773 | 6.9 | (2,-2,1) |
| 69.08 | 1.3597 | 6.4 | (3,1,-3) |
| 69.57 | 1.3513 | 12.5 | (3,-1,-2) |
| 73.66 | 1.2860 | 4.4 | (3,2,-3) |
| 74.30 | 1.2766 | 4.3 | (3,0,-3) |
| 74.61 | 1.2720 | 8.6 | (3,-2,-1) |
| 82.00 | 1.1751 | 4.1 | (4,0,-2) |
| 82.62 | 1.1679 | 2.0 | (2,-2,2) |
| 86.36 | 1.1266 | 6.2 | (3,2,-4) |
| 86.97 | 1.1202 | 6.1 | (4,-1,-2) |
Energy Properties
Formation Energy/atom
-0.32160
eV/atom
Energy/atom
-2.68145
eV/atom
Energy above Hull
0.0020
eV/atom
Uncorrected Energy
-16.2622
eV/atom
Volume/atom
18.25
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
25.566
GPa
GVRH
15.278
GPa
Young's Modulus E
38.221
GPa
Poisson Ratio ν
0.251
Pugh Ratio K/G
1.673
Vickers Hardness Est.
2.396
GPa
Ductility
Ductile
Anisotropy
5.508
Lame λ
15.381
GPa
Feature Analysis
Composition Overview
Element Composition (atomic fraction)
Composition Info
Major / Matrix Element
Li · 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
0.720
Family
Binary Alloy
Matrix Element
Li · 0.750
Elasticity Features
Elastic Modulus Comparison (GPa)
Elastic Features
Elastic Anisotropy AU
5.5080
Homogeneous Poisson ν
0.2510
Debye Temperature
215.4
K
Sound Velocity
1,905.3
m/s
Homogeneity
0.2510
Related Tasks
Citation & References
Materials Project Page
https://materialsproject.org/materials/mp-30760
Reference Citation
The crystal structure and related material properties of Li3Pb were obtained from the Materials Project database (MP-ID: mp-30760, 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_Li3Pb
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.70060405
_cell_length_b 4.70060405
_cell_length_c 4.70060405
_cell_angle_alpha 120.40941329
_cell_angle_beta 120.40941329
_cell_angle_gamma 89.29232618
_symmetry_Int_Tables_number 1
_chemical_formula_structural Li3Pb
_chemical_formula_sum 'Li3 Pb1'
_cell_volume 72.98174069
_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
Li Li0 1 0.75000200 0.25000100 0.50000100 1.0
Li Li1 1 0.25000100 0.75000200 0.50000100 1.0
Li Li2 1 0.50000000 0.50000000 -0.00000000 1.0
Pb Pb3 1 -0.00000000 -0.00000000 -0.00000000 1.0
