Basic Information
Formula
La5RuPb3
MP-ID
mp-1105577
Elements
3
Sites
18
Density
8.0373
g/cm³
Volume
585.60
ų
Cell a
9.8458
Å
Cell b
9.8458
Å
Cell c
6.9754
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
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 |
|---|---|---|---|
| 20.84 | 4.2634 | 7.0 | (2,0,-2,0) |
| 22.10 | 4.0221 | 9.9 | (2,-1,-1,1) |
| 25.54 | 3.4877 | 16.6 | (0,0,0,2) |
| 27.68 | 3.2228 | 11.9 | (3,-1,-2,0) |
| 30.56 | 2.9256 | 100.0 | (3,-1,-2,1) |
| 31.43 | 2.8459 | 79.3 | (2,-1,-1,2) |
| 31.48 | 2.8422 | 36.8 | (3,0,-3,0) |
| 33.19 | 2.6995 | 8.4 | (2,0,-2,2) |
| 36.50 | 2.4614 | 2.7 | (4,-2,-2,0) |
| 38.02 | 2.3670 | 5.5 | (3,-1,-2,2) |
| 38.05 | 2.3649 | 3.9 | (4,-1,-3,0) |
| 38.80 | 2.3212 | 10.2 | (4,-2,-2,1) |
| 40.27 | 2.2397 | 23.0 | (4,-1,-3,1) |
| 42.40 | 2.1317 | 2.1 | (4,0,-4,0) |
| 43.02 | 2.1024 | 2.0 | (2,-1,-1,3) |
| 45.08 | 2.0111 | 14.0 | (4,-2,-2,2) |
| 46.39 | 1.9574 | 2.1 | (4,-1,-3,2) |
| 46.42 | 1.9562 | 1.7 | (5,-2,-3,0) |
| 48.26 | 1.8856 | 28.5 | (3,-1,-2,3) |
| 48.32 | 1.8835 | 3.2 | (5,-2,-3,1) |
| 48.95 | 1.8607 | 9.1 | (5,-1,-4,0) |
| 50.16 | 1.8189 | 4.1 | (4,0,-4,2) |
| 52.47 | 1.7439 | 11.2 | (0,0,0,4) |
| 53.73 | 1.7061 | 4.1 | (5,-2,-3,2) |
Energy Properties
Formation Energy/atom
-0.53466
eV/atom
Energy/atom
-5.54492
eV/atom
Energy above Hull
0.0000
eV/atom
Uncorrected Energy
-5.5449
eV/atom
Volume/atom
32.53
ų
c/a Ratio
0.7085
Electronic Properties
Metallic
Metal
Band Gap
0
eV
Direct Gap
No
CBM
N/A
eV
Magnetic Properties
Magnetic
No
Total Mag. Moment
1.3385
μB
Mag. Ordering
NM
Mag. Sites
0
Magnetization/Volume
0.002290
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
0.000
ROM Blended-Feature Radar
Rating & Classification
Tier
B
Score
0.563
Family
La-rich Multi-Component
Matrix Element
La · 0.556
Related Tasks
Citation & References
Materials Project Page
https://materialsproject.org/materials/mp-1105577
Reference Citation
The crystal structure and related material properties of La5RuPb3 were obtained from the Materials Project database (MP-ID: mp-1105577, 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_La5RuPb3
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 9.84577365
_cell_length_b 9.84577365
_cell_length_c 6.97544300
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 119.99999765
_symmetry_Int_Tables_number 1
_chemical_formula_structural La5RuPb3
_chemical_formula_sum 'La10 Ru2 Pb6'
_cell_volume 585.60143306
_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 0.76705900 0.76705900 0.75000000 1.0
La La1 1 0.23294100 0.00000000 0.75000000 1.0
La La2 1 0.00000000 0.23294100 0.75000000 1.0
La La3 1 0.23294100 0.23294100 0.25000000 1.0
La La4 1 0.76705900 0.00000000 0.25000000 1.0
La La5 1 0.00000000 0.76705900 0.25000000 1.0
La La6 1 0.66666700 0.33333300 0.00000000 1.0
La La7 1 0.33333300 0.66666700 0.00000000 1.0
La La8 1 0.33333300 0.66666700 0.50000000 1.0
La La9 1 0.66666700 0.33333300 0.50000000 1.0
Ru Ru10 1 0.00000000 0.00000000 0.00000000 1.0
Ru Ru11 1 0.00000000 0.00000000 0.50000000 1.0
Pb Pb12 1 0.40536500 0.40536500 0.75000000 1.0
Pb Pb13 1 0.59463500 0.00000000 0.75000000 1.0
Pb Pb14 1 0.00000000 0.59463500 0.75000000 1.0
Pb Pb15 1 0.59463500 0.59463500 0.25000000 1.0
Pb Pb16 1 0.40536500 0.00000000 0.25000000 1.0
Pb Pb17 1 0.00000000 0.40536500 0.25000000 1.0
