Basic Information
Formula
Ca7La3Pb8
MP-ID
mp-3293746
Elements
3
Sites
36
Density
6.7421
g/cm³
Volume
1,159.98
ų
Cell a
8.1424
Å
Cell b
8.6869
Å
Cell c
16.3997
Å
α Angle
90.04
°
β Angle
90.00
°
γ Angle
90.00
°
Space Group
P2_1
Point Group
2
Crystal System
Monoclinic
Bravais Lattice
mP
Stability
Yes
Packing Fraction
-
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 |
|---|---|---|---|
| 5.39 | 16.3996 | 3.7 | (0,0,1) |
| 10.18 | 8.6869 | 3.0 | (0,1,0) |
| 11.52 | 7.6789 | 3.4 | (0,1,-1) |
| 11.53 | 7.6740 | 8.3 | (0,1,1) |
| 12.14 | 7.2930 | 3.1 | (1,0,1) |
| 15.34 | 5.7777 | 2.6 | (1,0,2) |
| 15.86 | 5.5865 | 2.8 | (1,1,-1) |
| 15.87 | 5.5846 | 4.6 | (1,1,1) |
| 16.21 | 5.4666 | 1.3 | (0,0,3) |
| 18.44 | 4.8120 | 58.6 | (1,1,-2) |
| 18.45 | 4.8096 | 29.9 | (1,1,2) |
| 19.18 | 4.6283 | 1.7 | (0,1,-3) |
| 20.45 | 4.3434 | 11.7 | (0,2,0) |
| 21.68 | 4.0999 | 41.9 | (0,0,4) |
| 22.09 | 4.0237 | 56.2 | (1,1,-3) |
| 22.10 | 4.0216 | 55.1 | (1,1,3) |
| 22.50 | 3.9513 | 1.2 | (2,0,1) |
| 23.17 | 3.8395 | 8.8 | (0,2,-2) |
| 23.18 | 3.8370 | 15.0 | (0,2,2) |
| 23.21 | 3.8323 | 25.5 | (1,2,0) |
| 23.84 | 3.7323 | 2.3 | (1,2,-1) |
| 23.85 | 3.7312 | 6.7 | (1,2,1) |
| 24.14 | 3.6864 | 8.6 | (2,1,0) |
| 24.41 | 3.6465 | 4.4 | (2,0,2) |
Energy Properties
Formation Energy/atom
-0.77022
eV/atom
Energy/atom
-33.48042
eV/atom
Energy above Hull
0.0000
eV/atom
Uncorrected Energy
-33.4804
eV/atom
Volume/atom
32.22
ų
c/a Ratio
2.0141
Electronic Properties
Metallic
Metal
Band Gap
0
eV
Direct Gap
No
CBM
N/A
eV
Magnetic Properties
Magnetic
No
Total Mag. Moment
0.0176
μB
Mag. Ordering
NM
Mag. Sites
0
Magnetization/Volume
0.000020
μB/ų
Elastic Properties
Elastic data not available
Feature Analysis
Element Composition (atomic fraction)
Composition Info
Major / Matrix Element
Pb · 0.444
Element Family
N/A
Solute Fraction
0.556
Interstitial Fraction
0.000
ROM Blended-Feature Radar
Rating & Classification
Tier
B
Score
0.658
Family
Pb-rich Multi-Component
Matrix Element
Pb · 0.444
Related Tasks
Related computation task IDs (1)
Citation & References
Materials Project Page
https://materialsproject.org/materials/mp-3293746
Reference Citation
The crystal structure and related material properties of Ca7La3Pb8 were obtained from the Materials Project database (MP-ID: mp-3293746, 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_Ca7La3Pb8
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 8.14241044
_cell_length_b 8.68686649
_cell_length_c 16.39964693
_cell_angle_alpha 90.04435954
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural Ca7La3Pb8
_chemical_formula_sum 'Ca14 La6 Pb16'
_cell_volume 1159.98000960
_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
Ca Ca0 1 0.82733711 0.66420399 0.12372388 1.0
Ca Ca1 1 0.32733711 0.83579601 0.37627612 1.0
Ca Ca2 1 0.67469994 0.16724476 0.87735681 1.0
Ca Ca3 1 0.17469994 0.33275524 0.62264319 1.0
Ca Ca4 1 0.17328234 0.33179211 0.87768785 1.0
Ca Ca5 1 0.67328234 0.16820789 0.62231215 1.0
Ca Ca6 1 0.32193945 0.83778613 0.12475630 1.0
Ca Ca7 1 0.82193945 0.66221387 0.37524370 1.0
Ca Ca8 1 0.99136008 0.19147089 0.09497342 1.0
Ca Ca9 1 0.49136008 0.30852911 0.40502658 1.0
Ca Ca10 1 0.65689740 0.99996877 0.25022278 1.0
Ca Ca11 1 0.15689740 0.50003123 0.24977722 1.0
Ca Ca12 1 0.84406103 0.49670375 0.75000181 1.0
Ca Ca13 1 0.34406103 0.00329625 0.74999819 1.0
La La14 1 0.51048582 0.68664149 0.90419894 1.0
La La15 1 0.01048582 0.81335851 0.59580106 1.0
La La16 1 0.00986871 0.81404055 0.90423446 1.0
La La17 1 0.50986871 0.68595945 0.59576554 1.0
La La18 1 0.48942723 0.31057840 0.09684084 1.0
La La19 1 0.98942723 0.18942160 0.40315916 1.0
Pb Pb20 1 0.02301807 0.88883775 0.25241430 1.0
Pb Pb21 1 0.52301807 0.61116225 0.24758570 1.0
Pb Pb22 1 0.47502624 0.39007117 0.74996263 1.0
Pb Pb23 1 0.97502624 0.10992883 0.75003737 1.0
Pb Pb24 1 0.78054248 0.35645912 0.24888765 1.0
Pb Pb25 1 0.28054248 0.14354088 0.25111235 1.0
Pb Pb26 1 0.71705028 0.85667573 0.74957657 1.0
Pb Pb27 1 0.21705028 0.64332427 0.75042343 1.0
Pb Pb28 1 0.82854610 0.46852853 0.95759659 1.0
Pb Pb29 1 0.32854610 0.03147147 0.54240341 1.0
Pb Pb30 1 0.67270188 0.96454149 0.04139913 1.0
Pb Pb31 1 0.17270188 0.53545851 0.45860087 1.0
Pb Pb32 1 0.17247070 0.53723408 0.03979229 1.0
Pb Pb33 1 0.67247070 0.96276592 0.46020771 1.0
Pb Pb34 1 0.33128413 0.03345561 0.95891530 1.0
Pb Pb35 1 0.83128413 0.46654439 0.54108470 1.0
