Lu10NiRhPb6

High-Entropy Materials HEA

MP-ID: mp-3294014 · Space group: P-31m (#162)

Materials Project API

Basic Information

Formula

Lu10NiRhPb6

MP-ID

mp-3294014

Elements

Sites

Density

11.5280

g/cm³

Volume

454.38

Å³

Cell a

8.9175

Cell b

8.9175

Cell c

6.5979

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
23.03	3.8614	1.2	(2,0,-2,0)
24.09	3.6943	3.4	(2,-1,-1,1)
27.03	3.2990	17.1	(0,0,0,2)
29.44	3.0338	4.3	(1,0,-1,2)
30.63	2.9189	5.6	(3,-1,-2,0)
30.63	2.9189	11.3	(2,1,-3,0)
33.57	2.6694	100.0	(3,-1,-2,1)
33.80	2.6520	83.5	(2,-1,-1,2)
34.85	2.5743	24.9	(3,0,-3,0)
34.85	2.5743	12.5	(0,3,-3,0)
35.80	2.5082	7.2	(2,0,-2,2)
40.46	2.2294	1.4	(2,2,-4,0)
41.30	2.1861	3.4	(3,-1,-2,2)
42.19	2.1419	3.4	(4,-1,-3,0)
42.82	2.1121	8.6	(4,-2,-2,1)
44.47	2.0372	16.8	(4,-1,-3,1)
47.07	1.9307	1.4	(4,0,-4,0)
49.34	1.8471	5.4	(4,-2,-2,2)
49.34	1.8471	10.8	(2,2,-4,2)
52.07	1.7565	9.8	(3,-1,-2,3)
52.07	1.7565	19.6	(2,1,-3,3)
53.56	1.7111	5.2	(5,-2,-3,1)
54.45	1.6852	3.2	(5,-1,-4,0)
54.45	1.6852	6.4	(4,1,-5,0)

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Energy Properties

Formation Energy/atom

-0.65141

eV/atom

Energy/atom

-42.57517

eV/atom

Energy above Hull

0.0000

eV/atom

Uncorrected Energy

-42.5752

eV/atom

Volume/atom

25.24

Å³

c/a Ratio

0.7399

Electronic Properties

Metallic

Metal

Band Gap

Direct Gap

CBM

N/A

Magnetic Properties

Magnetic

Total Mag. Moment

0.0287

μB

Mag. Ordering

Mag. Sites

Magnetization/Volume

0.000060

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

4.4904

Ω > 1.1 favors solid solution

Atomic Size Mismatch δr

8.566%

δr < 6.6% favors single-phase solid solution

Electronegativity Diff Δχ

0.5059

smaller = more stable mixing

VEC

3.500

valence electron concentration, affects phase stability

Mix Enthalpy ΔH_mix

2.797

kJ/mol; negative = exothermic mixing

Entropy Norm

0.7314

SS Former

Phase Tendency

Related Tasks

Related computation task IDs (1)

aaahfkuw

Citation & References

Materials Project Page

https://materialsproject.org/materials/mp-3294014

Reference Citation

The crystal structure and related material properties of Lu10NiRhPb6 were obtained from the Materials Project database (MP-ID: mp-3294014, 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

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Raw CIF Data

# generated using pymatgen
data_Lu10NiRhPb6
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   8.91745106
_cell_length_b   8.91745053
_cell_length_c   6.59793931
_cell_angle_alpha   90.00000000
_cell_angle_beta   90.00000000
_cell_angle_gamma   120.00000195
_symmetry_Int_Tables_number   1
_chemical_formula_structural   Lu10NiRhPb6
_chemical_formula_sum   'Lu10 Ni1 Rh1 Pb6'
_cell_volume   454.38122996
_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  0.23626598  0.00000000  0.25066824  1.0
  Lu  Lu1  1  0.76373402  0.00000000  0.74933176  1.0
  Lu  Lu2  1  1.00000000  0.23626598  0.25066824  1.0
  Lu  Lu3  1  0.33333300  0.66666700  0.50000000  1.0
  Lu  Lu4  1  0.66666700  0.33333300  0.50000000  1.0
  Lu  Lu5  1  0.66666700  0.33333300  0.00000000  1.0
  Lu  Lu6  1  0.00000000  0.76373402  0.74933176  1.0
  Lu  Lu7  1  0.23626598  0.23626598  0.74933176  1.0
  Lu  Lu8  1  0.33333300  0.66666700  0.00000000  1.0
  Lu  Lu9  1  0.76373402  0.76373402  0.25066824  1.0
  Ni  Ni10  1  0.00000000  0.00000000  0.50000000  1.0
  Rh  Rh11  1  0.00000000  0.00000000  0.00000000  1.0
  Pb  Pb12  1  0.40291351  0.00000000  0.74881728  1.0
  Pb  Pb13  1  1.00000000  0.40291351  0.74881728  1.0
  Pb  Pb14  1  0.40291351  0.40291351  0.25118272  1.0
  Pb  Pb15  1  0.59708649  0.00000000  0.25118272  1.0
  Pb  Pb16  1  0.00000000  0.59708649  0.25118272  1.0
  Pb  Pb17  1  0.59708649  0.59708649  0.74881728  1.0

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