Basic Information
Formula
La3PbI3
MP-ID
mp-31317
Elements
3
Sites
28
Density
6.0192
g/cm³
Volume
1,108.60
ų
Cell a
11.2923
Å
Cell b
11.2932
Å
Cell c
11.2932
Å
α Angle
109.46
°
β Angle
109.48
°
γ Angle
109.48
°
Space Group
I4_132
Point Group
432
Crystal System
Cubic
Bravais Lattice
cI
Stability
Yes
Packing Fraction
0.6802
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 |
|---|---|---|---|
| 9.59 | 9.2209 | 25.6 | (0,1,0) |
| 9.59 | 9.2201 | 6.4 | (0,1,-1) |
| 9.59 | 9.2191 | 6.4 | (1,0,0) |
| 21.55 | 4.1242 | 4.0 | (1,-1,-2) |
| 21.55 | 4.1233 | 2.0 | (1,2,-2) |
| 21.55 | 4.1233 | 4.0 | (1,2,-1) |
| 21.55 | 4.1230 | 2.0 | (2,1,-1) |
| 23.63 | 3.7644 | 4.3 | (1,1,-3) |
| 23.64 | 3.7641 | 4.3 | (1,1,1) |
| 27.35 | 3.2606 | 50.0 | (2,-2,-2) |
| 27.36 | 3.2596 | 100.0 | (2,2,-2) |
| 29.05 | 3.0740 | 1.1 | (2,-1,-3) |
| 29.05 | 3.0740 | 1.1 | (1,-2,-2) |
| 29.05 | 3.0736 | 1.7 | (0,3,0) |
| 29.05 | 3.0733 | 2.1 | (1,3,-2) |
| 29.06 | 3.0732 | 2.1 | (2,2,-1) |
| 32.20 | 2.7802 | 1.2 | (1,1,-4) |
| 32.20 | 2.7801 | 1.2 | (1,2,1) |
| 35.08 | 2.5578 | 1.5 | (2,-2,-3) |
| 35.09 | 2.5575 | 1.2 | (1,0,-4) |
| 35.09 | 2.5575 | 1.2 | (0,3,1) |
| 35.09 | 2.5574 | 1.2 | (0,4,-1) |
| 35.09 | 2.5573 | 1.2 | (1,3,0) |
| 35.09 | 2.5572 | 1.2 | (0,4,-3) |
Energy Properties
Formation Energy/atom
-1.30979
eV/atom
Energy/atom
-4.60874
eV/atom
Energy above Hull
0.0000
eV/atom
Uncorrected Energy
-32.6952
eV/atom
Volume/atom
39.59
ų
c/a Ratio
1.0001
Electronic Properties
Metallic
Metal
Band Gap
0
eV
Direct Gap
No
CBM
N/A
eV
Magnetic Properties
Magnetic
No
Total Mag. Moment
0.0001
μB
Mag. Ordering
NM
Mag. Sites
0
Magnetization/Volume
0.000000
μB/ų
Elastic Properties
Elastic data not available
Feature Analysis
Element Composition (atomic fraction)
Composition Info
Major / Matrix Element
La · 0.429
Element Family
N/A
Solute Fraction
0.571
Interstitial Fraction
0.000
ROM Blended-Feature Radar
Rating & Classification
Tier
C
Score
0.435
Family
La-rich Multi-Component
Matrix Element
La · 0.429
Related Tasks
Citation & References
Materials Project Page
https://materialsproject.org/materials/mp-31317
Reference Citation
The crystal structure and related material properties of La3PbI3 were obtained from the Materials Project database (MP-ID: mp-31317, 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_La3PbI3
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 11.29230617
_cell_length_b 11.29317981
_cell_length_c 11.29317981
_cell_angle_alpha 109.45882392
_cell_angle_beta 109.47898709
_cell_angle_gamma 109.47898709
_symmetry_Int_Tables_number 1
_chemical_formula_structural La3PbI3
_chemical_formula_sum 'La12 Pb4 I12'
_cell_volume 1108.60393572
_cell_formula_units_Z 4
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 0.75000000 0.24246780 0.25753220 1.0
La La1 1 0.49247487 0.74998988 0.00747882 1.0
La La2 1 0.01503364 0.25751632 0.00751632 1.0
La La3 1 0.25746332 0.00749253 0.01496993 1.0
La La4 1 0.24253668 0.25750561 0.75002920 1.0
La La5 1 0.25746332 0.74997080 0.24249439 1.0
La La6 1 0.24253668 0.48503007 0.49250747 1.0
La La7 1 0.48496636 0.49248368 0.24248368 1.0
La La8 1 0.75000000 0.00753220 0.49246780 1.0
La La9 1 0.49247487 0.24248500 0.48499505 1.0
La La10 1 0.00752513 0.01500495 0.25751500 1.0
La La11 1 0.00752513 0.49252118 0.75001012 1.0
Pb Pb12 1 0.00002785 0.25001393 0.50001393 1.0
Pb Pb13 1 0.25000000 0.50000754 -0.00000754 1.0
Pb Pb14 1 0.49997215 -0.00001393 0.24998607 1.0
Pb Pb15 1 0.25000000 0.24999246 0.25000754 1.0
I I16 1 0.75629940 0.74366274 0.24995518 1.0
I I17 1 0.50662891 0.25016819 0.99366697 1.0
I I18 1 0.25000000 0.99364379 0.50635621 1.0
I I19 1 0.51315302 0.50657651 0.75657651 1.0
I I20 1 0.50662891 0.75646072 0.51296194 1.0
I I21 1 0.75629940 0.51263667 0.50634423 1.0
I I22 1 0.74370060 0.25004482 0.75633726 1.0
I I23 1 0.25000000 0.75635621 0.74364379 1.0
I I24 1 0.98684698 0.74342349 0.99342349 1.0
I I25 1 0.99337109 0.50633303 0.24983181 1.0
I I26 1 0.99337109 0.98703806 0.74353928 1.0
I I27 1 0.74370060 0.99365577 0.98736333 1.0
