LuCuSn

High-Entropy Materials HEA Traditional Materials TRA

MP-ID: mp-1072823 · Space group: P6_3/mmc (#194)

Materials Project API

Basic Information

Formula

LuCuSn

MP-ID

mp-1072823

Elements

Sites

Density

9.4832

g/cm³

Volume

125.10

Å³

Cell a

4.4931

Cell b

4.4931

Cell c

7.1556

α Angle

90.00

β Angle

90.00

γ Angle

120.00

Space Group

P6_3/mmc

Point Group

6/mmm

Crystal System

Hexagonal

Bravais Lattice

Stability

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 19)

2θ	d (Å)	I	hkl
22.85	3.8911	11.3	(1,0,-1,0)
26.07	3.4184	1.8	(1,-1,0,1)
26.07	3.4184	3.6	(1,0,-1,1)
34.04	2.6337	100.0	(1,0,-1,2)
40.14	2.2465	58.7	(2,-1,-1,0)
44.56	2.0336	1.4	(1,0,-1,3)
46.69	1.9456	1.7	(2,0,-2,0)
48.49	1.8774	1.2	(2,0,-2,1)
51.06	1.7889	9.8	(0,0,0,4)
53.62	1.7092	9.2	(2,-2,0,2)
53.62	1.7092	18.4	(2,0,-2,2)
56.63	1.6254	2.0	(1,0,-1,4)
64.71	1.4406	1.1	(3,-1,-2,1)
66.86	1.3994	26.1	(2,-1,-1,4)
69.05	1.3603	25.9	(3,-1,-2,2)
72.94	1.2970	10.1	(3,0,-3,0)
85.08	1.1403	7.6	(1,0,-1,6)
86.68	1.1233	4.4	(4,-2,-2,0)
86.68	1.1233	2.2	(2,2,-4,0)

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Energy Properties

Formation Energy/atom

-0.56830

eV/atom

Energy/atom

-25.12592

eV/atom

Energy above Hull

0.0617

eV/atom

Uncorrected Energy

-4.7110

eV/atom

Volume/atom

20.85

Å³

c/a Ratio

1.5926

Electronic Properties

Metallic

Metal

Band Gap

Direct Gap

CBM

N/A

Magnetic Properties

Magnetic

Total Mag. Moment

0.0050

μB

Mag. Ordering

Mag. Sites

Magnetization/Volume

0.000040

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

3.2437

Ω > 1.1 favors solid solution

Atomic Size Mismatch δr

12.680%

δr < 6.6% favors single-phase solid solution

Electronegativity Diff Δχ

0.3121

smaller = more stable mixing

VEC

5.667

valence electron concentration, affects phase stability

Mix Enthalpy ΔH_mix

-3.556

kJ/mol; negative = exothermic mixing

Entropy Norm

1.0000

SS Former

Phase Tendency

Traditional Material Features

ROM Blended-Feature Radar

Rating & Classification

Tier

Score

0.388

Family

Lu-rich Multi-Component

Matrix Element

Lu · 0.333

Related Tasks

Related computation task IDs (5)

aaacjbdi aaadsvot aaadxpeg aaaeuizw aaafbywk

Citation & References

Materials Project Page

https://materialsproject.org/materials/mp-1072823

Reference Citation

The crystal structure and related material properties of LuCuSn were obtained from the Materials Project database (MP-ID: mp-1072823, 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_LuCuSn
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   4.49307021
_cell_length_b   4.49307021
_cell_length_c   7.15563800
_cell_angle_alpha   90.00000000
_cell_angle_beta   90.00000000
_cell_angle_gamma   120.00000305
_symmetry_Int_Tables_number   1
_chemical_formula_structural   LuCuSn
_chemical_formula_sum   'Lu2 Cu2 Sn2'
_cell_volume   125.10232747
_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  0.00000000  0.00000000  0.50000000  1.0
  Lu  Lu1  1  0.00000000  0.00000000  0.00000000  1.0
  Cu  Cu2  1  0.33333300  0.66666700  0.25000000  1.0
  Cu  Cu3  1  0.66666700  0.33333300  0.75000000  1.0
  Sn  Sn4  1  0.33333300  0.66666700  0.75000000  1.0
  Sn  Sn5  1  0.66666700  0.33333300  0.25000000  1.0

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