Y5CuPb3

High-Entropy Materials HEA Traditional Materials TRA

MP-ID: mp-646750 · Space group: P6_3/mcm (#193)

Materials Project API

Basic Information

Formula

Y5CuPb3

MP-ID

mp-646750

Elements

Sites

Density

7.9777

g/cm³

Volume

470.28

Å³

Cell a

8.9505

Cell b

8.9505

Cell c

6.7785

α Angle

90.00

β Angle

90.00

γ Angle

120.00

Space Group

P6_3/mcm

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 24)

2θ	d (Å)	I	hkl
11.42	7.7514	2.8	(1,0,-1,0)
19.84	4.4753	5.7	(2,-1,-1,0)
22.95	3.8757	9.5	(2,0,-2,0)
23.83	3.7347	42.8	(2,-1,-1,1)
26.30	3.3892	31.3	(0,0,0,2)
30.51	2.9297	3.8	(3,-1,-2,0)
30.51	2.9297	1.9	(3,-2,-1,0)
33.16	2.7019	100.0	(2,-1,-1,2)
33.32	2.6893	96.0	(3,-1,-2,1)
34.72	2.5838	63.2	(3,0,-3,0)
35.18	2.5513	10.7	(2,0,-2,2)
40.71	2.2164	2.4	(3,-1,-2,2)
42.03	2.1498	3.0	(4,-1,-3,0)
42.03	2.1498	1.5	(4,-3,-1,0)
42.55	2.1248	12.8	(4,-2,-2,1)
44.07	2.0548	7.1	(3,0,-3,2)
44.20	2.0492	37.7	(4,-1,-3,1)
44.94	2.0170	8.9	(2,-1,-1,3)
48.77	1.8674	17.2	(4,-2,-2,2)
50.26	1.8154	2.2	(4,-1,-3,2)
50.26	1.8154	1.1	(4,-3,-1,2)
51.05	1.7892	28.8	(3,-1,-2,3)
51.38	1.7783	1.3	(3,2,-5,0)
51.38	1.7783	2.5	(5,-2,-3,0)

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Energy Properties

Formation Energy/atom

-0.63937

eV/atom

Energy/atom

-31.89161

eV/atom

Energy above Hull

0.0282

eV/atom

Uncorrected Energy

-5.7907

eV/atom

Volume/atom

26.13

Å³

c/a Ratio

0.7573

Electronic Properties

Metallic

Metal

Band Gap

Direct Gap

CBM

N/A

Magnetic Properties

Magnetic

Total Mag. Moment

0.0224

μB

Mag. Ordering

Mag. Sites

Magnetization/Volume

0.000050

μB/Å³

Elastic Properties

Elastic data not available

Feature Analysis

Composition Overview

Element Composition (atomic fraction)

Composition Info

Major / Matrix Element

Y · 0.556

Element Family

4d-TM

Solute Fraction

0.444

Interstitial Fraction

0.000

High-Entropy Alloy Features

Composite Radar (normalized)

Element-Class Share

Mix Entropy ΔS/R

0.9369

HEA criterion (>1.0 = high entropy)

Mix Entropy ΔS

7.7893

J/mol·K

Ω Parameter

0.4502

Ω > 1.1 favors solid solution

Atomic Size Mismatch δr

9.224%

δr < 6.6% favors single-phase solid solution

Electronegativity Diff Δχ

0.5134

smaller = more stable mixing

VEC

4.222

valence electron concentration, affects phase stability

Mix Enthalpy ΔH_mix

-23.368

kJ/mol; negative = exothermic mixing

Entropy Norm

0.8528

SS Former

Phase Tendency

Traditional Material Features

ROM Blended-Feature Radar

Rating & Classification

Tier

Score

0.544

Family

Y-rich Multi-Component

Matrix Element

Y · 0.556

Related Tasks

Related computation task IDs (5)

aaaddpzn aaadnmla aaadtghn aaaetlxt aaafigkn

Citation & References

Materials Project Page

https://materialsproject.org/materials/mp-646750

Reference Citation

The crystal structure and related material properties of Y5CuPb3 were obtained from the Materials Project database (MP-ID: mp-646750, 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_Y5CuPb3
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   8.95049744
_cell_length_b   8.95049744
_cell_length_c   6.77846000
_cell_angle_alpha   90.00000000
_cell_angle_beta   90.00000000
_cell_angle_gamma   119.99999587
_symmetry_Int_Tables_number   1
_chemical_formula_structural   Y5CuPb3
_chemical_formula_sum   'Y10 Cu2 Pb6'
_cell_volume   470.27948388
_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
  Y  Y0  1  0.00000000  0.74806300  0.75000000  1.0
  Y  Y1  1  0.33333300  0.66666700  0.50000000  1.0
  Y  Y2  1  0.33333300  0.66666700  0.00000000  1.0
  Y  Y3  1  0.74806300  0.74806300  0.25000000  1.0
  Y  Y4  1  0.25193700  0.25193700  0.75000000  1.0
  Y  Y5  1  0.00000000  0.25193700  0.25000000  1.0
  Y  Y6  1  0.66666700  0.33333300  0.50000000  1.0
  Y  Y7  1  0.25193700  0.00000000  0.25000000  1.0
  Y  Y8  1  0.74806300  0.00000000  0.75000000  1.0
  Y  Y9  1  0.66666700  0.33333300  0.00000000  1.0
  Cu  Cu10  1  0.00000000  0.00000000  0.00000000  1.0
  Cu  Cu11  1  0.00000000  0.00000000  0.50000000  1.0
  Pb  Pb12  1  0.39135000  0.00000000  0.75000000  1.0
  Pb  Pb13  1  0.39135000  0.39135000  0.25000000  1.0
  Pb  Pb14  1  0.60865000  0.60865000  0.75000000  1.0
  Pb  Pb15  1  0.00000000  0.60865000  0.25000000  1.0
  Pb  Pb16  1  0.00000000  0.39135000  0.75000000  1.0
  Pb  Pb17  1  0.60865000  0.00000000  0.25000000  1.0

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