Lu2CuPt

High-Entropy Materials HEA Traditional Materials TRA Elasticity Data ELA

MP-ID: mp-865847 · Space group: Fm-3m (#225)

Materials Project API

Basic Information

Formula

Lu2CuPt

MP-ID

mp-865847

Elements

Sites

Density

13.1577

g/cm³

Volume

76.80

Å³

Cell a

4.7712

Cell b

4.7712

Cell c

4.7712

α Angle

60.00

β Angle

60.00

γ Angle

60.00

Space Group

Fm-3m

Point Group

m-3m

Crystal System

Cubic

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
22.83	3.8957	7.1	(1,0,0)
22.83	3.8957	14.3	(0,1,0)
22.83	3.8957	7.1	(1,1,1)
26.42	3.3738	2.5	(0,1,1)
26.42	3.3738	2.5	(1,0,1)
26.42	3.3738	2.5	(1,1,0)
37.71	2.3856	50.0	(1,-1,0)
37.71	2.3856	50.0	(1,0,-1)
37.71	2.3856	50.0	(0,1,-1)
37.71	2.3856	50.0	(1,1,2)
37.71	2.3856	100.0	(2,1,1)
44.53	2.0345	1.3	(1,-1,-1)
44.53	2.0345	1.3	(1,-1,1)
44.53	2.0345	3.9	(2,0,1)
44.53	2.0345	2.6	(1,0,2)
44.54	2.0345	1.3	(2,1,0)
44.54	2.0345	1.3	(1,2,0)
44.54	2.0345	1.3	(1,2,2)
44.54	2.0345	1.3	(2,1,2)
44.54	2.0344	1.3	(2,2,1)
54.39	1.6869	17.4	(0,2,2)
54.39	1.6869	17.4	(2,0,2)
54.39	1.6869	17.4	(2,2,0)
59.74	1.5480	1.2	(0,2,-1)

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Energy Properties

Formation Energy/atom

-0.90432

eV/atom

Energy/atom

-35.52789

eV/atom

Energy above Hull

0.0000

eV/atom

Uncorrected Energy

-35.5279

eV/atom

Volume/atom

19.20

Å³

c/a Ratio

1.0000

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

K_VRH

101.128

GPa

G_VRH

42.410

GPa

Young's Modulus E

111.626

GPa

Poisson Ratio ν

0.316

Pugh Ratio K/G

2.385

Vickers Hardness Est.

3.479

GPa

Ductility

Brittle

Anisotropy

0.040

Lame λ

72.855

GPa

Feature Analysis

Composition Overview

Element Composition (atomic fraction)

Composition Info

Major / Matrix Element

Lu · 0.500

Element Family

Lanthanide

Solute Fraction

0.500

Interstitial Fraction

0.000

High-Entropy Alloy Features

Composite Radar (normalized)

Element-Class Share

Mix Entropy ΔS/R

1.0397

HEA criterion (>1.0 = high entropy)

Mix Entropy ΔS

8.6442

J/mol·K

Ω Parameter

3.4812

Ω > 1.1 favors solid solution

Atomic Size Mismatch δr

13.686%

δr < 6.6% favors single-phase solid solution

Electronegativity Diff Δχ

0.4315

smaller = more stable mixing

VEC

6.250

valence electron concentration, affects phase stability

Mix Enthalpy ΔH_mix

-4.500

kJ/mol; negative = exothermic mixing

Entropy Norm

0.9464

SS Former

Phase Tendency

Traditional Material Features

ROM Blended-Feature Radar

Rating & Classification

Tier

Score

0.509

Family

Lu-rich Multi-Component

Matrix Element

Lu · 0.500

Elasticity Features

Elastic Modulus Comparison (GPa)

Elastic Features

Elastic Anisotropy A^U

0.0400

Homogeneous Poisson ν

0.3160

Debye Temperature

297.1

Sound Velocity

2,009.5

m/s

Homogeneity

0.3160

Related Tasks

Related computation task IDs (5)

aaadnxyh aaadwkur aaaemdos aaaeskxz aaafsnxr

Citation & References

Materials Project Page

https://materialsproject.org/materials/mp-865847

Reference Citation

The crystal structure and related material properties of Lu2CuPt were obtained from the Materials Project database (MP-ID: mp-865847, 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_Lu2CuPt
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   4.77120053
_cell_length_b   4.77119948
_cell_length_c   4.77121293
_cell_angle_alpha   60.00060350
_cell_angle_beta   60.00066855
_cell_angle_gamma   60.00096408
_symmetry_Int_Tables_number   1
_chemical_formula_structural   Lu2CuPt
_chemical_formula_sum   'Lu2 Cu1 Pt1'
_cell_volume   76.80268167
_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  0.00000748  0.00000109  0.00000456  1.0
  Lu  Lu1  1  0.49998831  0.50000672  0.49999788  1.0
  Cu  Cu2  1  0.25000066  0.24999569  0.24999728  1.0
  Pt  Pt3  1  0.75000356  0.74999650  0.74999928  1.0

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