LuSnPd

High-Entropy Materials HEA Traditional Materials TRA

MP-ID: mp-1080768 · Space group: P-62m (#189)

Materials Project API

Basic Information

Formula

LuSnPd

MP-ID

mp-1080768

Elements

Sites

Density

10.6669

g/cm³

Volume

186.85

Å³

Cell a

7.5070

Cell b

7.5070

Cell c

3.8286

α Angle

90.00

β Angle

90.00

γ Angle

120.00

Space Group

P-62m

Point Group

-6m2

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
23.70	3.7535	3.2	(2,-1,-1,0)
27.44	3.2506	5.6	(2,0,-2,0)
33.43	2.6803	100.0	(2,-1,-1,1)
36.25	2.4780	72.1	(2,0,-2,1)
36.57	2.4572	39.5	(3,-1,-2,0)
41.68	2.1671	25.8	(3,0,-3,0)
41.68	2.1671	12.9	(3,-3,0,0)
43.78	2.0680	17.0	(3,-1,-2,1)
47.50	1.9143	21.3	(0,0,0,2)
48.51	1.8767	1.9	(4,-2,-2,0)
50.62	1.8031	13.1	(4,-1,-3,0)
54.45	1.6852	1.9	(2,2,-4,1)
54.45	1.6852	3.7	(4,-2,-2,1)
55.73	1.6495	1.6	(2,0,-2,2)
56.41	1.6313	14.3	(4,-1,-3,1)
56.63	1.6253	1.1	(4,0,-4,0)
61.39	1.5101	18.0	(3,-1,-2,2)
62.03	1.4961	2.3	(4,0,-4,1)
62.25	1.4915	3.1	(5,-2,-3,0)
65.01	1.4347	20.8	(3,0,-3,2)
65.83	1.4187	2.5	(5,-1,-4,0)
67.38	1.3898	29.0	(5,-2,-3,1)
70.24	1.3401	1.2	(4,-2,-2,2)
70.83	1.3303	3.7	(5,-1,-4,1)

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Energy Properties

Formation Energy/atom

-0.95584

eV/atom

Energy/atom

-29.55135

eV/atom

Energy above Hull

0.0000

eV/atom

Uncorrected Energy

-29.5514

eV/atom

Volume/atom

20.76

Å³

c/a Ratio

0.5100

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 · 0.333

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

1.9974

Ω > 1.1 favors solid solution

Atomic Size Mismatch δr

10.167%

δr < 6.6% favors single-phase solid solution

Electronegativity Diff Δχ

0.3942

smaller = more stable mixing

VEC

5.333

valence electron concentration, affects phase stability

Mix Enthalpy ΔH_mix

-6.491

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

Lu-rich Multi-Component

Matrix Element

Lu · 0.333

Related Tasks

Related computation task IDs (5)

aaadnayb aaadsyqo aaaemdbm aaaeucvj aaafxdhr

Citation & References

Materials Project Page

https://materialsproject.org/materials/mp-1080768

Reference Citation

The crystal structure and related material properties of LuSnPd were obtained from the Materials Project database (MP-ID: mp-1080768, 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_LuSnPd
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   7.50696976
_cell_length_b   7.50696976
_cell_length_c   3.82858584
_cell_angle_alpha   90.00000000
_cell_angle_beta   90.00000000
_cell_angle_gamma   119.99999633
_symmetry_Int_Tables_number   1
_chemical_formula_structural   LuSnPd
_chemical_formula_sum   'Lu3 Sn3 Pd3'
_cell_volume   186.85226632
_cell_formula_units_Z   3
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  0.40176317  0.40176317  0.50000000  1.0
  Lu  Lu1  1  0.59823683  -0.00000000  0.50000000  1.0
  Lu  Lu2  1  -0.00000000  0.59823683  0.50000000  1.0
  Sn  Sn3  1  0.73538713  0.73538713  -0.00000000  1.0
  Sn  Sn4  1  0.26461287  -0.00000000  0.00000000  1.0
  Sn  Sn5  1  -0.00000000  0.26461287  0.00000000  1.0
  Pd  Pd6  1  0.66666700  0.33333300  0.00000000  1.0
  Pd  Pd7  1  0.33333300  0.66666700  0.00000000  1.0
  Pd  Pd8  1  -0.00000000  -0.00000000  0.50000000  1.0

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