Lu10CuAsPb6

High-Entropy Materials HEA

MP-ID: mp-3296766 · Space group: P-31m (#162)

Materials Project API

Basic Information

Formula

Lu10CuAsPb6

MP-ID

mp-3296766

Elements

Sites

Density

11.4990

g/cm³

Volume

452.19

Å³

Cell a

8.9408

Cell b

8.9408

Cell c

6.5319

α Angle

90.00

β Angle

90.00

γ Angle

120.00

Space Group

P-31m

Point Group

-3m

Crystal System

Trigonal

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
11.43	7.7429	1.2	(1,0,-1,0)
24.12	3.6891	3.5	(2,-1,-1,1)
27.31	3.2660	19.5	(0,0,0,2)
29.69	3.0092	4.6	(1,0,-1,2)
30.55	2.9266	15.3	(3,-1,-2,0)
33.55	2.6707	65.7	(3,-1,-2,1)
33.55	2.6707	32.8	(2,1,-3,1)
34.00	2.6371	100.0	(2,-1,-1,2)
34.76	2.5810	40.3	(3,-3,0,0)
34.76	2.5810	20.1	(3,0,-3,0)
35.98	2.4963	5.5	(2,0,-2,2)
41.43	2.1795	1.5	(3,-1,-2,2)
42.08	2.1475	2.0	(4,-1,-3,0)
42.76	2.1148	6.8	(4,-2,-2,1)
44.41	2.0401	3.4	(3,-4,1,1)
44.41	2.0401	17.1	(4,-1,-3,1)
44.75	2.0250	1.4	(3,0,-3,2)
46.94	1.9357	1.1	(4,-4,0,0)
49.41	1.8446	22.2	(4,-2,-2,2)
52.38	1.7469	28.3	(3,-1,-2,3)
53.46	1.7141	5.4	(5,-3,-2,1)
53.46	1.7141	5.4	(5,-2,-3,1)
54.29	1.6897	3.4	(5,-4,-1,0)
54.29	1.6897	3.4	(5,-1,-4,0)

Get direct link

Energy Properties

Formation Energy/atom

-0.71782

eV/atom

Energy/atom

-42.05470

eV/atom

Energy above Hull

0.0000

eV/atom

Uncorrected Energy

-42.0547

eV/atom

Volume/atom

25.12

Å³

c/a Ratio

0.7306

Electronic Properties

Metallic

Metal

Band Gap

Direct Gap

CBM

N/A

Magnetic Properties

Magnetic

Total Mag. Moment

0.4305

μB

Mag. Ordering

Mag. Sites

Magnetization/Volume

0.000950

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

0.000

High-Entropy Alloy Features

Composite Radar (normalized)

Element-Class Share

Mix Entropy ΔS/R

1.0139

HEA criterion (>1.0 = high entropy)

Mix Entropy ΔS

8.4296

J/mol·K

Ω Parameter

26.6603

Ω > 1.1 favors solid solution

Atomic Size Mismatch δr

10.028%

δr < 6.6% favors single-phase solid solution

Electronegativity Diff Δχ

0.5000

smaller = more stable mixing

VEC

3.222

valence electron concentration, affects phase stability

Mix Enthalpy ΔH_mix

0.444

kJ/mol; negative = exothermic mixing

Entropy Norm

0.7314

SS Former

Phase Tendency

Related Tasks

Related computation task IDs (1)

aaahfows

Citation & References

Materials Project Page

https://materialsproject.org/materials/mp-3296766

Reference Citation

The crystal structure and related material properties of Lu10CuAsPb6 were obtained from the Materials Project database (MP-ID: mp-3296766, 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_Lu10CuAsPb6
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   8.94077271
_cell_length_b   8.94077349
_cell_length_c   6.53190390
_cell_angle_alpha   90.00000000
_cell_angle_beta   90.00000000
_cell_angle_gamma   120.00000791
_symmetry_Int_Tables_number   1
_chemical_formula_structural   Lu10CuAsPb6
_chemical_formula_sum   'Lu10 Cu1 As1 Pb6'
_cell_volume   452.18955932
_cell_formula_units_Z   1
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  0.25060240  1.00000000  0.74435413  1.0
  Lu  Lu1  1  0.74939760  0.00000000  0.25564587  1.0
  Lu  Lu2  1  1.00000000  0.25060240  0.74435413  1.0
  Lu  Lu3  1  0.00000000  0.74939760  0.25564587  1.0
  Lu  Lu4  1  0.74939760  0.74939760  0.74435413  1.0
  Lu  Lu5  1  0.25060240  0.25060240  0.25564587  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
  Cu  Cu10  1  0.00000000  0.00000000  0.00000000  1.0
  As  As11  1  0.00000000  0.00000000  0.50000000  1.0
  Pb  Pb12  1  0.60784948  1.00000000  0.74968737  1.0
  Pb  Pb13  1  0.39215052  0.00000000  0.25031263  1.0
  Pb  Pb14  1  1.00000000  0.60784948  0.74968737  1.0
  Pb  Pb15  1  0.00000000  0.39215052  0.25031263  1.0
  Pb  Pb16  1  0.39215052  0.39215052  0.74968737  1.0
  Pb  Pb17  1  0.60784948  0.60784948  0.25031263  1.0

Get direct link