BPb3
Traditional Materials TRAMP-ID: mp-1183296 · Space group: P6_3/mmc (#194)
Basic Information
Formula
BPb3
MP-ID
mp-1183296
Elements
2
Sites
8
Density
9.7586
g/cm³
Volume
215.22
ų
Cell a
6.4971
Å
Cell b
6.4950
Å
Cell c
5.8998
Å
α Angle
90.00
°
β Angle
90.00
°
γ Angle
120.18
°
Space Group
P6_3/mmc
Point Group
6/mmm
Crystal System
Hexagonal
Bravais Lattice
hP
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 |
|---|---|---|---|
| 15.74 | 5.6307 | 8.2 | (1,-1,0,0) |
| 15.78 | 5.6167 | 8.2 | (1,0,-1,0) |
| 15.78 | 5.6148 | 8.2 | (0,1,-1,0) |
| 21.82 | 4.0733 | 35.5 | (1,-1,0,1) |
| 21.85 | 4.0680 | 35.3 | (1,0,-1,1) |
| 21.85 | 4.0673 | 35.3 | (0,1,-1,1) |
| 27.46 | 3.2485 | 12.5 | (2,-1,-1,0) |
| 27.47 | 3.2475 | 12.4 | (1,-2,1,0) |
| 27.54 | 3.2394 | 12.4 | (1,1,-2,0) |
| 30.30 | 2.9499 | 99.5 | (0,0,0,2) |
| 31.78 | 2.8153 | 22.0 | (2,-2,0,0) |
| 31.87 | 2.8083 | 21.8 | (2,0,-2,0) |
| 31.88 | 2.8074 | 21.8 | (0,2,-2,0) |
| 34.32 | 2.6130 | 2.6 | (1,-1,0,2) |
| 34.34 | 2.6116 | 2.7 | (1,0,-1,2) |
| 34.34 | 2.6114 | 2.7 | (0,1,-1,2) |
| 35.32 | 2.5409 | 100.0 | (2,-2,0,1) |
| 35.40 | 2.5357 | 99.5 | (2,0,-2,1) |
| 35.41 | 2.5350 | 99.4 | (0,2,-2,1) |
| 41.34 | 2.1839 | 8.7 | (2,-1,-1,2) |
| 41.35 | 2.1835 | 8.7 | (1,-2,1,2) |
| 41.40 | 2.1811 | 8.7 | (1,1,-2,2) |
| 42.49 | 2.1276 | 1.7 | (3,-2,-1,0) |
| 42.50 | 2.1271 | 1.7 | (2,-3,1,0) |
Energy Properties
Formation Energy/atom
0.98577
eV/atom
Energy/atom
-43.06467
eV/atom
Energy above Hull
0.9858
eV/atom
Uncorrected Energy
-3.4686
eV/atom
Volume/atom
26.90
ų
c/a Ratio
0.9081
Electronic Properties
Metallic
Metal
Band Gap
0
eV
Direct Gap
No
CBM
N/A
eV
Magnetic Properties
Magnetic
No
Total Mag. Moment
0.0130
μB
Mag. Ordering
NM
Mag. Sites
0
Magnetization/Volume
0.000060
μB/ų
Elastic Properties
Elastic data not available
Feature Analysis
Composition Overview
Element Composition (atomic fraction)
Composition Info
Major / Matrix Element
Pb · 0.750
Element Family
N/A
Solute Fraction
0.250
Interstitial Fraction
0.250
Traditional Material Features
ROM Blended-Feature Radar
Rating & Classification
Tier
A
Score
0.686
Family
Binary Alloy
Matrix Element
Pb · 0.750
Related Tasks
Related computation task IDs (1)
Citation & References
Materials Project Page
https://materialsproject.org/materials/mp-1183296
Reference Citation
The crystal structure and related material properties of BPb3 were obtained from the Materials Project database (MP-ID: mp-1183296, 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_BPb3
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 6.49707172
_cell_length_b 6.49497121
_cell_length_c 5.89979600
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 120.17548087
_symmetry_Int_Tables_number 1
_chemical_formula_structural BPb3
_chemical_formula_sum 'B2 Pb6'
_cell_volume 215.22457189
_cell_formula_units_Z 2
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
B B0 1 0.33326100 0.66672400 0.75000100 1.0
B B1 1 0.66674300 0.33327000 0.25000100 1.0
Pb Pb2 1 0.16965600 0.33948600 0.25000100 1.0
Pb Pb3 1 0.66051700 0.83034500 0.25000100 1.0
Pb Pb4 1 0.16985100 0.83021100 0.25000100 1.0
Pb Pb5 1 0.83034000 0.66051300 0.75000100 1.0
Pb Pb6 1 0.33948400 0.16965600 0.75000100 1.0
Pb Pb7 1 0.83014900 0.16979200 0.75000100 1.0
