Basic Information
Formula
La5Pb3I
MP-ID
mp-31288
Elements
3
Sites
18
Density
7.9105
g/cm³
Volume
605.83
ų
Cell a
9.8557
Å
Cell b
9.8557
Å
Cell c
7.2019
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 |
|---|---|---|---|
| 20.81 | 4.2676 | 1.5 | (2,-2,0,0) |
| 21.85 | 4.0669 | 7.5 | (2,-1,-1,1) |
| 24.72 | 3.6010 | 15.1 | (0,0,0,2) |
| 27.65 | 3.2260 | 1.4 | (3,-1,-2,0) |
| 30.36 | 2.9442 | 18.3 | (2,-3,1,1) |
| 30.36 | 2.9442 | 36.5 | (3,-1,-2,1) |
| 30.75 | 2.9074 | 100.0 | (2,-1,-1,2) |
| 31.44 | 2.8451 | 53.0 | (3,-3,0,0) |
| 31.44 | 2.8451 | 26.5 | (3,0,-3,0) |
| 32.53 | 2.7521 | 1.5 | (2,-2,0,2) |
| 38.62 | 2.3313 | 1.7 | (4,-2,-2,1) |
| 40.10 | 2.2489 | 15.7 | (4,-3,-1,1) |
| 40.10 | 2.2489 | 7.8 | (4,-1,-3,1) |
| 40.40 | 2.2324 | 2.2 | (0,3,-3,2) |
| 40.40 | 2.2324 | 4.4 | (3,0,-3,2) |
| 41.86 | 2.1582 | 1.6 | (2,-1,-1,3) |
| 44.56 | 2.0335 | 8.2 | (2,-4,2,2) |
| 44.56 | 2.0335 | 16.3 | (4,-2,-2,2) |
| 47.19 | 1.9259 | 11.0 | (3,-2,-1,3) |
| 47.19 | 1.9259 | 5.5 | (3,-1,-2,3) |
| 48.16 | 1.8895 | 2.7 | (3,-5,2,1) |
| 48.16 | 1.8895 | 5.3 | (5,-2,-3,1) |
| 50.70 | 1.8005 | 11.5 | (0,0,0,4) |
| 53.69 | 1.7071 | 2.3 | (5,-5,0,0) |
Energy Properties
Formation Energy/atom
-0.79721
eV/atom
Energy/atom
-4.94632
eV/atom
Energy above Hull
0.0000
eV/atom
Uncorrected Energy
-38.9758
eV/atom
Volume/atom
33.66
ų
c/a Ratio
0.7307
Electronic Properties
Metallic
Metal
Band Gap
0
eV
Direct Gap
No
CBM
N/A
eV
Magnetic Properties
Magnetic
Yes
Total Mag. Moment
4.0258
μB
Mag. Ordering
Unknown
Mag. Sites
0
Magnetization/Volume
0.006650
μB/ų
Elastic Properties
Elastic data not available
Feature Analysis
Element Composition (atomic fraction)
Composition Info
Major / Matrix Element
La · 0.556
Element Family
Lanthanide
Solute Fraction
0.444
Interstitial Fraction
0.000
Composite Radar (normalized)
Element-Class Share
Mix Entropy ΔS/R
0.9369
HEA criterion (>1.0 = high entropy)
Mix Entropy ΔS
7.7893
J/mol·K
Ω Parameter
0.3059
Ω > 1.1 favors solid solution
Atomic Size Mismatch δr
9.602%
δr < 6.6% favors single-phase solid solution
Electronegativity Diff Δχ
0.6591
smaller = more stable mixing
VEC
3.556
valence electron concentration, affects phase stability
Mix Enthalpy ΔH_mix
-23.068
kJ/mol; negative = exothermic mixing
Entropy Norm
0.8528
SS Former
0
Phase Tendency
AM
Related Tasks
Citation & References
Materials Project Page
https://materialsproject.org/materials/mp-31288
Reference Citation
The crystal structure and related material properties of La5Pb3I were obtained from the Materials Project database (MP-ID: mp-31288, 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
Loading 3D structure…
Style: Ball & Stick
|
Drag to rotate · Scroll to zoom · Right-click to pan
Raw CIF Data
# generated using pymatgen
data_La5Pb3I
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 9.85568109
_cell_length_b 9.85568420
_cell_length_c 7.20191165
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 120.00000856
_symmetry_Int_Tables_number 1
_chemical_formula_structural La5Pb3I
_chemical_formula_sum 'La10 Pb6 I2'
_cell_volume 605.83143611
_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 0.72279883 0.00000000 0.75000000 1.0
La La1 1 0.00000000 0.27720117 0.25000000 1.0
La La2 1 0.72279883 0.72279883 0.25000000 1.0
La La3 1 0.33333300 0.66666700 0.50000000 1.0
La La4 1 0.33333300 0.66666700 0.00000000 1.0
La La5 1 0.66666700 0.33333300 0.50000000 1.0
La La6 1 0.66666700 0.33333300 0.00000000 1.0
La La7 1 0.27720117 -0.00000000 0.25000000 1.0
La La8 1 0.27720117 0.27720117 0.75000000 1.0
La La9 1 -0.00000000 0.72279883 0.75000000 1.0
Pb Pb10 1 0.38370454 -0.00000000 0.75000000 1.0
Pb Pb11 1 0.61629546 0.00000000 0.25000000 1.0
Pb Pb12 1 -0.00000000 0.61629546 0.25000000 1.0
Pb Pb13 1 0.61629546 0.61629546 0.75000000 1.0
Pb Pb14 1 0.00000000 0.38370454 0.75000000 1.0
Pb Pb15 1 0.38370454 0.38370454 0.25000000 1.0
I I16 1 -0.00000000 -0.00000000 0.50000000 1.0
I I17 1 -0.00000000 -0.00000000 0.00000000 1.0
