Lu2Pd2Pb

High-Entropy Materials HEA Traditional Materials TRA

MP-ID: mp-31091 · Space group: P4/mbm (#127)

Materials Project API

Basic Information

Formula

Lu2Pd2Pb

MP-ID

mp-31091

Elements

Sites

Density

12.0602

g/cm³

Volume

212.03

Å³

Cell a

3.5647

Cell b

7.7124

Cell c

7.7124

α Angle

90.00

β Angle

90.00

γ Angle

90.00

Space Group

P4/mbm

Point Group

4/mmm

Crystal System

Tetragonal

Bravais Lattice

Stability

Yes

Packing Fraction

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
24.98	3.5647	1.1	(1,0,0)
25.83	3.4491	7.2	(0,2,1)
29.95	2.9838	15.6	(1,1,1)
32.85	2.7268	17.5	(0,2,2)
34.26	2.6176	50.7	(1,2,0)
36.24	2.4787	100.0	(1,2,1)
36.85	2.4389	66.0	(0,3,1)
41.70	2.1658	2.4	(1,2,2)
42.25	2.1391	5.1	(0,3,2)
45.04	2.0129	7.0	(1,3,1)
47.14	1.9281	1.8	(0,4,0)
48.68	1.8705	9.1	(0,4,1)
49.71	1.8342	4.3	(1,3,2)
50.19	1.8178	3.7	(0,3,3)
51.26	1.7823	16.3	(2,0,0)
53.11	1.7246	8.5	(0,4,2)
54.08	1.6959	2.0	(1,4,0)
55.48	1.6564	13.4	(1,4,1)
56.86	1.6194	15.8	(1,3,3)
58.27	1.5834	1.7	(2,2,1)
59.55	1.5524	2.4	(1,4,2)
61.29	1.5125	2.9	(0,5,1)
62.23	1.4919	5.8	(2,2,2)
64.79	1.4390	25.7	(2,3,1)

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Energy Properties

Formation Energy/atom

-0.84198

eV/atom

Energy/atom

-5.46514

eV/atom

Energy above Hull

0.0000

eV/atom

Uncorrected Energy

-36.5785

eV/atom

Volume/atom

21.20

Å³

c/a Ratio

2.1636

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

Lu · 0.400

Element Family

Lanthanide

Solute Fraction

0.600

Interstitial Fraction

0.000

High-Entropy Alloy Features

Composite Radar (normalized)

Element-Class Share

Mix Entropy ΔS/R

1.0549

HEA criterion (>1.0 = high entropy)

Mix Entropy ΔS

8.7706

J/mol·K

Ω Parameter

10.3311

Ω > 1.1 favors solid solution

Atomic Size Mismatch δr

11.650%

δr < 6.6% favors single-phase solid solution

Electronegativity Diff Δχ

0.4792

smaller = more stable mixing

VEC

5.600

valence electron concentration, affects phase stability

Mix Enthalpy ΔH_mix

-1.376

kJ/mol; negative = exothermic mixing

Entropy Norm

0.9602

SS Former

Phase Tendency

Traditional Material Features

ROM Blended-Feature Radar

Rating & Classification

Tier

Score

0.468

Family

Lu-rich Multi-Component

Matrix Element

Lu · 0.400

Related Tasks

Related computation task IDs (5)

aaadmyxa aaadsvds aaaemjug aaaeucpn aaafdeey

Citation & References

Materials Project Page

https://materialsproject.org/materials/mp-31091

Reference Citation

The crystal structure and related material properties of Lu2Pd2Pb were obtained from the Materials Project database (MP-ID: mp-31091, 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_Lu2Pd2Pb
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   3.56464954
_cell_length_b   7.71244037
_cell_length_c   7.71244037
_cell_angle_alpha   90.00000000
_cell_angle_beta   90.00000000
_cell_angle_gamma   90.00000000
_symmetry_Int_Tables_number   1
_chemical_formula_structural   Lu2Pd2Pb
_chemical_formula_sum   'Lu4 Pd4 Pb2'
_cell_volume   212.03154451
_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
  Lu  Lu0  1  0.50000000  0.16928283  0.66928283  1.0
  Lu  Lu1  1  0.50000000  0.33071717  0.16928283  1.0
  Lu  Lu2  1  0.50000000  0.66928283  0.83071717  1.0
  Lu  Lu3  1  0.50000000  0.83071717  0.33071717  1.0
  Pd  Pd4  1  -0.00000000  0.37361069  0.87361069  1.0
  Pd  Pd5  1  0.00000000  0.12638931  0.37361069  1.0
  Pd  Pd6  1  -0.00000000  0.87361069  0.62638931  1.0
  Pd  Pd7  1  0.00000000  0.62638931  0.12638931  1.0
  Pb  Pb8  1  0.00000000  -0.00000000  -0.00000000  1.0
  Pb  Pb9  1  0.00000000  0.50000000  0.50000000  1.0

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