Lu5SiPb3

High-Entropy Materials HEA Traditional Materials TRA

MP-ID: mp-3294073 · Space group: P6_3/mcm (#193)

Materials Project API

Basic Information

Formula

Lu5SiPb3

MP-ID

mp-3294073

Elements

Sites

Density

11.1630

g/cm³

Volume

453.56

Å³

Cell a

9.0472

Cell b

9.0472

Cell c

6.3985

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

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
11.29	7.8351	5.5	(1,0,-1,0)
24.09	3.6937	3.1	(2,-1,-1,1)
27.89	3.1992	20.2	(0,0,0,2)
30.17	2.9618	7.0	(1,0,-1,2)
30.18	2.9614	21.3	(3,-1,-2,0)
33.34	2.6875	100.0	(3,-1,-2,1)
34.33	2.6120	82.8	(2,-1,-1,2)
34.34	2.6117	50.5	(3,0,-3,0)
36.25	2.4779	5.6	(2,0,-2,2)
36.25	2.4779	2.8	(0,2,-2,2)
41.56	2.1731	4.1	(4,-1,-3,0)
42.39	2.1325	6.7	(4,-2,-2,1)
44.01	2.0576	14.0	(4,-1,-3,1)
44.01	2.0576	7.0	(1,3,-4,1)
44.80	2.0232	1.5	(3,0,-3,2)
46.35	1.9588	1.3	(4,0,-4,0)
49.34	1.8469	17.4	(4,-2,-2,2)
52.90	1.7307	18.4	(3,-1,-2,3)
52.90	1.7307	9.2	(1,2,-3,3)
52.91	1.7305	6.4	(5,-2,-3,1)
52.91	1.7305	3.2	(2,3,-5,1)
53.60	1.7098	4.1	(5,-1,-4,0)
53.60	1.7098	2.0	(1,4,-5,0)
54.97	1.6705	5.7	(4,0,-4,2)

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Energy Properties

Formation Energy/atom

-0.66546

eV/atom

Energy/atom

-41.55752

eV/atom

Energy above Hull

0.0000

eV/atom

Uncorrected Energy

-41.5575

eV/atom

Volume/atom

25.20

Å³

c/a Ratio

0.7072

Electronic Properties

Metallic

Metal

Band Gap

Direct Gap

CBM

N/A

Magnetic Properties

Magnetic

Total Mag. Moment

0.4018

μB

Mag. Ordering

Mag. Sites

Magnetization/Volume

0.000890

μB/Å³

Elastic Properties

Elastic data not available

Feature Analysis

Composition Overview

Element Composition (atomic fraction)

Composition Info

Major / Matrix Element

Lu · 0.556

Element Family

Lanthanide

Solute Fraction

0.444

Interstitial Fraction

0.111

High-Entropy Alloy Features

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

100.1048

Ω > 1.1 favors solid solution

Atomic Size Mismatch δr

10.814%

δr < 6.6% favors single-phase solid solution

Electronegativity Diff Δχ

0.4893

smaller = more stable mixing

VEC

2.889

valence electron concentration, affects phase stability

Mix Enthalpy ΔH_mix

-0.113

kJ/mol; negative = exothermic mixing

Entropy Norm

0.8528

SS Former

Phase Tendency

Traditional Material Features

ROM Blended-Feature Radar

Rating & Classification

Tier

Score

0.563

Family

Interstitial Alloy

Matrix Element

Lu · 0.556

Related Tasks

Related computation task IDs (1)

aaahfkxd

Citation & References

Materials Project Page

https://materialsproject.org/materials/mp-3294073

Reference Citation

The crystal structure and related material properties of Lu5SiPb3 were obtained from the Materials Project database (MP-ID: mp-3294073, 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_Lu5SiPb3
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   9.04717696
_cell_length_b   9.04717596
_cell_length_c   6.39846581
_cell_angle_alpha   90.00000000
_cell_angle_beta   90.00000000
_cell_angle_gamma   120.00000363
_symmetry_Int_Tables_number   1
_chemical_formula_structural   Lu5SiPb3
_chemical_formula_sum   'Lu10 Si2 Pb6'
_cell_volume   453.55774922
_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  0.24850116  0.00000000  0.75000000  1.0
  Lu  Lu1  1  0.75149884  0.00000000  0.25000000  1.0
  Lu  Lu2  1  1.00000000  0.24850116  0.75000000  1.0
  Lu  Lu3  1  0.00000000  0.75149884  0.25000000  1.0
  Lu  Lu4  1  0.75149884  0.75149884  0.75000000  1.0
  Lu  Lu5  1  0.24850116  0.24850116  0.25000000  1.0
  Lu  Lu6  1  0.33333300  0.66666700  0.50000000  1.0
  Lu  Lu7  1  0.66666700  0.33333300  0.50000000  1.0
  Lu  Lu8  1  0.66666700  0.33333300  0.00000000  1.0
  Lu  Lu9  1  0.33333300  0.66666700  0.00000000  1.0
  Si  Si10  1  0.00000000  0.00000000  0.50000000  1.0
  Si  Si11  1  0.00000000  0.00000000  0.00000000  1.0
  Pb  Pb12  1  0.60461123  0.00000000  0.75000000  1.0
  Pb  Pb13  1  0.39538877  0.00000000  0.25000000  1.0
  Pb  Pb14  1  0.00000000  0.60461123  0.75000000  1.0
  Pb  Pb15  1  1.00000000  0.39538877  0.25000000  1.0
  Pb  Pb16  1  0.39538877  0.39538877  0.75000000  1.0
  Pb  Pb17  1  0.60461123  0.60461123  0.25000000  1.0

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