Basic Information
Formula
La5BPb3
MP-ID
mp-1105575
Elements
3
Sites
18
Density
7.7862
g/cm³
Volume
565.99
ų
Cell a
9.7730
Å
Cell b
9.7730
Å
Cell c
6.8426
Å
α Angle
90.00
°
β Angle
90.00
°
γ Angle
120.00
°
Space Group
P6_3/mcm
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 |
|---|---|---|---|
| 10.45 | 8.4636 | 5.6 | (1,0,-1,0) |
| 18.15 | 4.8865 | 1.0 | (2,-1,-1,0) |
| 20.99 | 4.2318 | 2.1 | (2,0,-2,0) |
| 22.36 | 3.9766 | 11.3 | (2,-1,-1,1) |
| 26.04 | 3.4213 | 21.1 | (0,0,0,2) |
| 27.89 | 3.1990 | 24.0 | (3,-1,-2,0) |
| 28.13 | 3.1720 | 5.7 | (1,0,-1,2) |
| 30.86 | 2.8979 | 100.0 | (3,-1,-2,1) |
| 31.72 | 2.8212 | 24.0 | (3,0,-3,0) |
| 31.93 | 2.8026 | 55.4 | (2,-1,-1,2) |
| 33.69 | 2.6606 | 16.0 | (2,0,-2,2) |
| 38.35 | 2.3474 | 9.4 | (4,-1,-3,0) |
| 38.53 | 2.3367 | 1.4 | (3,-1,-2,2) |
| 39.15 | 2.3010 | 12.7 | (4,-2,-2,1) |
| 40.63 | 2.2204 | 19.7 | (4,-1,-3,1) |
| 43.80 | 2.0668 | 2.2 | (2,-1,-1,3) |
| 45.63 | 1.9883 | 9.1 | (4,-2,-2,2) |
| 48.75 | 1.8679 | 1.9 | (5,-2,-3,1) |
| 49.05 | 1.8572 | 27.9 | (3,-1,-2,3) |
| 49.34 | 1.8469 | 6.3 | (5,-1,-4,0) |
| 50.73 | 1.7996 | 6.1 | (4,0,-4,2) |
| 53.57 | 1.7107 | 9.2 | (0,0,0,4) |
| 54.19 | 1.6927 | 6.8 | (5,0,-5,0) |
| 54.19 | 1.6927 | 3.4 | (5,-5,0,0) |
Energy Properties
Formation Energy/atom
-0.44500
eV/atom
Energy/atom
-5.16693
eV/atom
Energy above Hull
0.1234
eV/atom
Uncorrected Energy
-5.1669
eV/atom
Volume/atom
31.44
ų
c/a Ratio
0.7002
Electronic Properties
Metallic
Metal
Band Gap
0
eV
Direct Gap
No
CBM
N/A
eV
Magnetic Properties
Magnetic
No
Total Mag. Moment
1.7310
μB
Mag. Ordering
NM
Mag. Sites
0
Magnetization/Volume
0.003060
μB/ų
Elastic Properties
Elastic data not available
Feature Analysis
Element Composition (atomic fraction)
Composition Info
Major / Matrix Element
La · 0.556
Element Family
N/A
Solute Fraction
0.444
Interstitial Fraction
0.111
ROM Blended-Feature Radar
Rating & Classification
Tier
B
Score
0.481
Family
Interstitial Alloy
Matrix Element
La · 0.556
Related Tasks
Citation & References
Materials Project Page
https://materialsproject.org/materials/mp-1105575
Reference Citation
The crystal structure and related material properties of La5BPb3 were obtained from the Materials Project database (MP-ID: mp-1105575, 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_La5BPb3
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 9.77296169
_cell_length_b 9.77296169
_cell_length_c 6.84262700
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 119.99999788
_symmetry_Int_Tables_number 1
_chemical_formula_structural La5BPb3
_chemical_formula_sum 'La10 B2 Pb6'
_cell_volume 565.98627533
_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
La La0 1 0.66666700 0.33333300 0.00000000 1.0
La La1 1 0.33333300 0.66666700 0.00000000 1.0
La La2 1 0.33333300 0.66666700 0.50000000 1.0
La La3 1 0.66666700 0.33333300 0.50000000 1.0
La La4 1 0.77452600 0.77452600 0.75000000 1.0
La La5 1 0.22547400 0.00000000 0.75000000 1.0
La La6 1 0.00000000 0.22547400 0.75000000 1.0
La La7 1 0.22547400 0.22547400 0.25000000 1.0
La La8 1 0.77452600 0.00000000 0.25000000 1.0
La La9 1 0.00000000 0.77452600 0.25000000 1.0
B B10 1 0.00000000 0.00000000 0.00000000 1.0
B B11 1 0.00000000 0.00000000 0.50000000 1.0
Pb Pb12 1 0.40595400 0.40595400 0.75000000 1.0
Pb Pb13 1 0.59404600 0.00000000 0.75000000 1.0
Pb Pb14 1 0.00000000 0.59404600 0.75000000 1.0
Pb Pb15 1 0.59404600 0.59404600 0.25000000 1.0
Pb Pb16 1 0.40595400 0.00000000 0.25000000 1.0
Pb Pb17 1 0.00000000 0.40595400 0.25000000 1.0
