LaPdPb

High-Entropy Materials HEA Traditional Materials TRA

MP-ID: mp-1080654 · Space group: P-62m (#189)

Materials Project API

Basic Information

Formula

LaPdPb

MP-ID

mp-1080654

Elements

Sites

Density

9.9974

g/cm³

Volume

225.49

Å³

Cell a

7.8559

Cell b

7.8559

Cell c

4.2189

α Angle

90.00

β Angle

90.00

γ Angle

120.00

Space Group

P-62m

Point Group

-6m2

Crystal System

Hexagonal

Bravais Lattice

Stability

Yes

Packing Fraction

0.7405

X-ray Diffraction

Diffraction Pattern

Target / Radiation

X-axis: 2θ (°); Y-axis: relative intensity; Cu Kα ; λ=1.5418 Å

Diffraction Peaks (Top 24)

2θ	d (Å)	I	hkl
13.01	6.8034	7.5	(1,0,-1,0)
21.06	4.2189	8.5	(0,0,0,1)
22.64	3.9280	5.5	(2,-1,-1,0)
24.83	3.5855	1.9	(1,0,-1,1)
31.11	2.8749	100.0	(2,-1,-1,1)
33.85	2.6481	78.1	(2,0,-2,1)
34.89	2.5715	20.9	(3,-2,-1,0)
34.89	2.5715	41.9	(3,-1,-2,0)
39.75	2.2678	28.2	(3,0,-3,0)
41.11	2.1958	36.7	(3,-1,-2,1)
42.87	2.1095	26.9	(0,0,0,2)
45.40	1.9975	2.3	(3,0,-3,1)
46.22	1.9640	1.2	(4,-2,-2,0)
48.23	1.8869	7.0	(4,-1,-3,0)
49.02	1.8584	1.7	(2,-1,-1,2)
51.31	1.7805	2.5	(4,-2,-2,1)
53.17	1.7225	11.7	(4,-1,-3,1)
53.91	1.7009	2.6	(4,-4,0,0)
53.91	1.7009	5.3	(4,0,-4,0)
56.42	1.6309	32.2	(3,-1,-2,2)
58.51	1.5775	6.8	(4,0,-4,1)
59.20	1.5608	3.4	(5,-2,-3,0)
59.20	1.5608	1.7	(3,2,-5,0)
59.88	1.5446	16.9	(3,0,-3,2)

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Energy Properties

Formation Energy/atom

-0.77037

eV/atom

Energy/atom

-5.37988

eV/atom

Energy above Hull

0.0000

eV/atom

Uncorrected Energy

-37.1903

eV/atom

Volume/atom

25.05

Å³

c/a Ratio

0.5370

Electronic Properties

Metallic

Metal

Band Gap

Direct Gap

CBM

N/A

Magnetic Properties

Magnetic

Yes

Total Mag. Moment

0.0001

μB

Mag. Ordering

Unknown

Mag. Sites

Magnetization/Volume

0.000000

μB/Å³

Elastic Properties

Elastic data not available

Feature Analysis

Composition Overview

Element Composition (atomic fraction)

Composition Info

Major / Matrix Element

La · 0.333

Element Family

Lanthanide

Solute Fraction

0.667

Interstitial Fraction

0.000

High-Entropy Alloy Features

Composite Radar (normalized)

Element-Class Share

Mix Entropy ΔS/R

1.0986

HEA criterion (>1.0 = high entropy)

Mix Entropy ΔS

9.1339

J/mol·K

Ω Parameter

0.2526

Ω > 1.1 favors solid solution

Atomic Size Mismatch δr

14.234%

δr < 6.6% favors single-phase solid solution

Electronegativity Diff Δχ

0.5517

smaller = more stable mixing

VEC

5.667

valence electron concentration, affects phase stability

Mix Enthalpy ΔH_mix

-43.648

kJ/mol; negative = exothermic mixing

Entropy Norm

1.0000

SS Former

Phase Tendency

Traditional Material Features

ROM Blended-Feature Radar

Rating & Classification

Tier

Score

0.430

Family

La-rich Multi-Component

Matrix Element

La · 0.333

Related Tasks

Related computation task IDs (5)

aaadmxek aaadsqpo aaaemjgx aaaetvta aaafcdgj

Citation & References

Materials Project Page

https://materialsproject.org/materials/mp-1080654

Reference Citation

The crystal structure and related material properties of LaPdPb were obtained from the Materials Project database (MP-ID: mp-1080654, 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…

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Raw CIF Data

# generated using pymatgen
data_LaPdPb
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   7.85592562
_cell_length_b   7.85592562
_cell_length_c   4.21893333
_cell_angle_alpha   90.00000000
_cell_angle_beta   90.00000000
_cell_angle_gamma   120.00000355
_symmetry_Int_Tables_number   1
_chemical_formula_structural   LaPdPb
_chemical_formula_sum   'La3 Pd3 Pb3'
_cell_volume   225.49037277
_cell_formula_units_Z   3
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  0.41148897  0.41148897  0.50000000  1.0
  La  La1  1  0.58851103  0.00000000  0.50000000  1.0
  La  La2  1  0.00000000  0.58851103  0.50000000  1.0
  Pd  Pd3  1  0.66666700  0.33333300  0.00000000  1.0
  Pd  Pd4  1  0.33333300  0.66666700  0.00000000  1.0
  Pd  Pd5  1  0.00000000  0.00000000  0.50000000  1.0
  Pb  Pb6  1  0.74670387  0.74670387  0.00000000  1.0
  Pb  Pb7  1  0.25329613  -0.00000000  0.00000000  1.0
  Pb  Pb8  1  -0.00000000  0.25329613  -0.00000000  1.0

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