Basic Information
Formula
La5AgPb3
MP-ID
mp-1106117
Elements
3
Sites
18
Density
8.0644
g/cm³
Volume
586.43
ų
Cell a
9.8493
Å
Cell b
9.8493
Å
Cell c
6.9804
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 |
|---|---|---|---|
| 22.09 | 4.0240 | 10.0 | (2,-1,-1,1) |
| 25.52 | 3.4902 | 15.8 | (0,0,0,2) |
| 27.67 | 3.2239 | 2.7 | (3,-1,-2,0) |
| 30.54 | 2.9268 | 56.0 | (3,-1,-2,1) |
| 31.42 | 2.8476 | 100.0 | (2,-1,-1,2) |
| 31.46 | 2.8432 | 87.7 | (3,0,-3,0) |
| 33.17 | 2.7010 | 1.6 | (2,0,-2,2) |
| 38.78 | 2.3221 | 4.8 | (4,-2,-2,1) |
| 40.25 | 2.2405 | 13.1 | (4,-1,-3,1) |
| 40.25 | 2.2405 | 6.5 | (4,-3,-1,1) |
| 40.94 | 2.2044 | 5.7 | (3,0,-3,2) |
| 40.94 | 2.2044 | 2.8 | (3,-3,0,2) |
| 42.99 | 2.1038 | 2.0 | (2,-1,-1,3) |
| 45.06 | 2.0120 | 9.1 | (2,2,-4,2) |
| 45.06 | 2.0120 | 18.3 | (4,-2,-2,2) |
| 48.23 | 1.8867 | 16.0 | (3,-1,-2,3) |
| 48.30 | 1.8842 | 3.4 | (3,2,-5,1) |
| 48.30 | 1.8842 | 6.7 | (5,-2,-3,1) |
| 48.93 | 1.8613 | 1.4 | (5,-1,-4,0) |
| 50.76 | 1.7985 | 1.3 | (5,-1,-4,1) |
| 52.43 | 1.7451 | 11.1 | (0,0,0,4) |
| 53.70 | 1.7069 | 1.1 | (5,-2,-3,2) |
| 53.73 | 1.7059 | 3.1 | (5,0,-5,0) |
| 54.24 | 1.6912 | 1.3 | (4,-2,-2,3) |
Energy Properties
Formation Energy/atom
-0.54175
eV/atom
Energy/atom
-4.83741
eV/atom
Energy above Hull
0.0008
eV/atom
Uncorrected Energy
-38.3624
eV/atom
Volume/atom
32.58
ų
c/a Ratio
0.7087
Electronic Properties
Metallic
Metal
Band Gap
0
eV
Direct Gap
No
CBM
N/A
eV
Magnetic Properties
Magnetic
Yes
Total Mag. Moment
4.0621
μB
Mag. Ordering
Unknown
Mag. Sites
0
Magnetization/Volume
0.006930
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
0.562
Family
La-rich Multi-Component
Matrix Element
La · 0.556
Related Tasks
Citation & References
Materials Project Page
https://materialsproject.org/materials/mp-1106117
Reference Citation
The crystal structure and related material properties of La5AgPb3 were obtained from the Materials Project database (MP-ID: mp-1106117, 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_La5AgPb3
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 9.84926669
_cell_length_b 9.84926669
_cell_length_c 6.98034664
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 119.99999269
_symmetry_Int_Tables_number 1
_chemical_formula_structural La5AgPb3
_chemical_formula_sum 'La10 Ag2 Pb6'
_cell_volume 586.42901233
_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 0.72663299 0.72662107 0.75000000 1.0
La La1 1 0.27337793 0.00001091 0.75000000 1.0
La La2 1 -0.00001091 0.27336801 0.75000000 1.0
La La3 1 0.27337793 0.27336801 0.25000000 1.0
La La4 1 0.72663299 0.00001191 0.25000000 1.0
La La5 1 -0.00001091 0.72662107 0.25000000 1.0
La La6 1 0.66666900 0.33333400 -0.00000000 1.0
La La7 1 0.33333100 0.66666600 -0.00000000 1.0
La La8 1 0.33333100 0.66666600 0.50000000 1.0
La La9 1 0.66666800 0.33333400 0.50000000 1.0
Ag Ag10 1 0.00000000 0.00000000 0.00000000 1.0
Ag Ag11 1 0.00000000 0.00000000 0.50000000 1.0
Pb Pb12 1 0.37714692 0.37714111 0.75000000 1.0
Pb Pb13 1 0.62285889 0.00000682 0.75000000 1.0
Pb Pb14 1 -0.00000582 0.62285208 0.75000000 1.0
Pb Pb15 1 0.62285889 0.62285208 0.25000000 1.0
Pb Pb16 1 0.37714692 0.00000582 0.25000000 1.0
Pb Pb17 1 -0.00000582 0.37714211 0.25000000 1.0
