LaCuPb

High-Entropy Materials HEA Traditional Materials TRA

MP-ID: mp-1025128 · Space group: P6_3mc (#186)

Materials Project API

Basic Information

Formula

LaCuPb

MP-ID

mp-1025128

Elements

Sites

Density

8.9289

g/cm³

Volume

152.37

Å³

Cell a

4.7006

Cell b

4.7006

Cell c

7.9628

α Angle

90.00

β Angle

90.00

γ Angle

120.00

Space Group

P6_3mc

Point Group

6mm

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
22.33	3.9814	10.7	(0,0,0,2)
24.56	3.6246	63.3	(1,0,-1,1)
31.43	2.8464	100.0	(1,0,-1,2)
31.43	2.8464	50.0	(1,-1,0,2)
38.30	2.3503	36.1	(1,1,-2,0)
38.30	2.3503	72.3	(2,-1,-1,0)
40.58	2.2234	35.4	(1,0,-1,3)
44.78	2.0240	3.7	(1,1,-2,2)
44.78	2.0240	7.4	(2,-1,-1,2)
45.57	1.9907	14.2	(0,0,0,4)
46.03	1.9720	8.5	(2,0,-2,1)
46.03	1.9720	4.2	(2,-2,0,1)
50.35	1.8123	26.8	(2,0,-2,2)
50.35	1.8123	13.4	(2,-2,0,2)
51.07	1.7883	1.0	(1,0,-1,4)
57.02	1.6152	13.3	(2,0,-2,3)
61.00	1.5190	36.1	(2,-1,-1,4)
61.37	1.5107	3.8	(2,1,-3,1)
61.37	1.5107	3.8	(3,-1,-2,1)
61.37	1.5107	3.8	(3,-2,-1,1)
62.64	1.4831	15.5	(1,0,-1,5)
64.98	1.4352	12.4	(2,1,-3,2)
64.98	1.4352	12.4	(3,-1,-2,2)
64.98	1.4352	12.4	(3,-2,-1,2)

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Energy Properties

Formation Energy/atom

-0.42461

eV/atom

Energy/atom

-4.67389

eV/atom

Energy above Hull

0.0000

eV/atom

Uncorrected Energy

-32.8294

eV/atom

Volume/atom

25.39

Å³

c/a Ratio

1.6940

Electronic Properties

Metallic

Metal

Band Gap

Direct Gap

CBM

N/A

Magnetic Properties

Magnetic

Yes

Total Mag. Moment

0.0000

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

0.4580

Ω > 1.1 favors solid solution

Atomic Size Mismatch δr

16.918%

δr < 6.6% favors single-phase solid solution

Electronegativity Diff Δχ

0.5097

smaller = more stable mixing

VEC

6.000

valence electron concentration, affects phase stability

Mix Enthalpy ΔH_mix

-20.952

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)

aaadokzo aaadtuik aaaekver aaaepnjc aaafbcdw

Citation & References

Materials Project Page

https://materialsproject.org/materials/mp-1025128

Reference Citation

The crystal structure and related material properties of LaCuPb were obtained from the Materials Project database (MP-ID: mp-1025128, 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_LaCuPb
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   4.70056258
_cell_length_b   4.70056258
_cell_length_c   7.96279248
_cell_angle_alpha   90.00000000
_cell_angle_beta   90.00000000
_cell_angle_gamma   119.99998595
_symmetry_Int_Tables_number   1
_chemical_formula_structural   LaCuPb
_chemical_formula_sum   'La2 Cu2 Pb2'
_cell_volume   152.36870241
_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  -0.00000000  -0.00000000  0.00697645  1.0
  La  La1  1  -0.00000000  -0.00000000  0.50697645  1.0
  Cu  Cu2  1  0.66666700  0.33333300  0.31344243  1.0
  Cu  Cu3  1  0.33333300  0.66666700  0.81344243  1.0
  Pb  Pb4  1  0.66666700  0.33333300  0.73748012  1.0
  Pb  Pb5  1  0.33333300  0.66666700  0.23748012  1.0

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