Li7Pb2
Traditional Materials TRAMP-ID: mp-30761 · Space group: P-3m1 (#164)
Basic Information
Formula
Li7Pb2
MP-ID
mp-30761
Elements
2
Sites
9
Density
4.6989
g/cm³
Volume
163.62
ų
Cell a
4.7069
Å
Cell b
4.7069
Å
Cell c
8.5276
Å
α Angle
90.00
°
β Angle
90.00
°
γ Angle
120.00
°
Space Group
P-3m1
Point Group
-3m
Crystal System
Trigonal
Bravais Lattice
hP
Stability
Yes
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 |
|---|---|---|---|
| 10.37 | 8.5276 | 1.5 | (0,0,0,1) |
| 20.83 | 4.2638 | 47.1 | (0,0,0,2) |
| 21.80 | 4.0763 | 21.5 | (1,0,-1,0) |
| 21.80 | 4.0763 | 10.7 | (0,1,-1,0) |
| 24.20 | 3.6777 | 100.0 | (1,0,-1,1) |
| 24.20 | 3.6777 | 50.0 | (0,1,-1,1) |
| 30.34 | 2.9464 | 30.4 | (1,0,-1,2) |
| 38.24 | 2.3535 | 13.2 | (2,-1,-1,0) |
| 38.24 | 2.3535 | 26.3 | (1,1,-2,0) |
| 38.62 | 2.3316 | 34.9 | (1,0,-1,3) |
| 38.62 | 2.3316 | 17.5 | (0,1,-1,3) |
| 42.40 | 2.1319 | 7.2 | (0,0,0,4) |
| 43.94 | 2.0604 | 28.5 | (2,-1,-1,2) |
| 43.94 | 2.0604 | 14.3 | (1,-2,1,2) |
| 44.45 | 2.0382 | 1.7 | (2,0,-2,0) |
| 44.45 | 2.0382 | 3.5 | (2,-2,0,0) |
| 45.77 | 1.9823 | 28.7 | (2,0,-2,1) |
| 48.17 | 1.8891 | 9.7 | (1,0,-1,4) |
| 49.57 | 1.8389 | 5.4 | (2,0,-2,2) |
| 49.57 | 1.8389 | 2.7 | (0,2,-2,2) |
| 50.34 | 1.8128 | 1.5 | (2,-1,-1,3) |
| 55.48 | 1.6564 | 6.2 | (2,0,-2,3) |
| 55.48 | 1.6564 | 12.5 | (2,-2,0,3) |
| 58.41 | 1.5800 | 11.4 | (2,-1,-1,4) |
Energy Properties
Formation Energy/atom
-0.31826
eV/atom
Energy/atom
-2.62801
eV/atom
Energy above Hull
0.0000
eV/atom
Uncorrected Energy
-14.7583
eV/atom
Volume/atom
18.18
ų
c/a Ratio
1.8117
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
Li · 0.778
Element Family
N/A
Solute Fraction
0.222
Interstitial Fraction
0.000
Traditional Material Features
ROM Blended-Feature Radar
Rating & Classification
Tier
A
Score
0.722
Family
Binary Alloy
Matrix Element
Li · 0.778
Related Tasks
Citation & References
Materials Project Page
https://materialsproject.org/materials/mp-30761
Reference Citation
The crystal structure and related material properties of Li7Pb2 were obtained from the Materials Project database (MP-ID: mp-30761, 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_Li7Pb2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.70690448
_cell_length_b 4.70690360
_cell_length_c 8.52756341
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 119.99999919
_symmetry_Int_Tables_number 1
_chemical_formula_structural Li7Pb2
_chemical_formula_sum 'Li7 Pb2'
_cell_volume 163.61619215
_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 -0.00000000 -0.00000000 -0.00000000 1.0
Li Li1 1 -0.00000000 -0.00000000 0.32091980 1.0
Li Li2 1 0.00000000 -0.00000000 0.67908020 1.0
Li Li3 1 0.33333300 0.66666700 0.57729389 1.0
Li Li4 1 0.66666700 0.33333300 0.42270611 1.0
Li Li5 1 0.33333300 0.66666700 0.89816540 1.0
Li Li6 1 0.66666700 0.33333300 0.10183460 1.0
Pb Pb7 1 0.33333300 0.66666700 0.23701999 1.0
Pb Pb8 1 0.66666700 0.33333300 0.76298001 1.0
