Ce3ZrPb5

High-Entropy Materials HEA Traditional Materials TRA

MP-ID: mp-3294702 · Space group: P6_3/mcm (#193)

Materials Project API

Basic Information

Formula

Ce3ZrPb5

MP-ID

mp-3294702

Elements

Sites

Density

9.8420

g/cm³

Volume

522.21

Å³

Cell a

9.6399

Cell b

9.6399

Cell c

6.4885

α Angle

90.00

β Angle

90.00

γ Angle

119.99

Space Group

P6_3/mcm

Point Group

6/mmm

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
21.28	4.1745	2.7	(2,0,-2,0)
21.29	4.1741	1.3	(2,-2,0,0)
22.98	3.8694	2.2	(1,1,-2,1)
22.99	3.8692	2.2	(1,-2,1,1)
22.99	3.8692	2.2	(2,-1,-1,1)
27.49	3.2443	12.9	(0,0,0,2)
28.28	3.1557	6.4	(2,1,-3,0)
28.28	3.1555	6.4	(3,-1,-2,0)
28.28	3.1554	6.4	(3,-2,-1,0)
29.54	3.0240	6.1	(1,0,-1,2)
29.54	3.0239	3.0	(1,-1,0,2)
31.53	2.8378	34.0	(2,1,-3,1)
31.53	2.8377	34.0	(3,-1,-2,1)
31.53	2.8376	34.0	(3,-2,-1,1)
32.16	2.7830	80.6	(3,0,-3,0)
32.17	2.7827	40.3	(3,-3,0,0)
33.29	2.6915	50.0	(1,1,-2,2)
33.29	2.6914	100.0	(2,-1,-1,2)
37.31	2.4100	1.5	(4,-2,-2,0)
41.40	2.1809	6.4	(3,1,-4,1)
41.40	2.1808	6.4	(4,-1,-3,1)
41.41	2.1807	6.4	(4,-3,-1,1)
42.81	2.1123	1.0	(3,0,-3,2)
43.35	2.0872	3.0	(4,0,-4,0)

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Energy Properties

Formation Energy/atom

-0.55633

eV/atom

Energy/atom

-44.63381

eV/atom

Energy above Hull

0.0000

eV/atom

Uncorrected Energy

-44.6338

eV/atom

Volume/atom

29.01

Å³

c/a Ratio

0.6731

Electronic Properties

Metallic

Metal

Band Gap

Direct Gap

CBM

N/A

Magnetic Properties

Magnetic

Yes

Total Mag. Moment

5.4053

μB

Mag. Ordering

Mag. Sites

Magnetization/Volume

0.010350

μB/Å³

Elastic Properties

Elastic data not available

Feature Analysis

Composition Overview

Element Composition (atomic fraction)

Composition Info

Major / Matrix Element

Pb · 0.556

Element Family

PostTransition-Noble

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

0.2728

Ω > 1.1 favors solid solution

Atomic Size Mismatch δr

4.219%

δr < 6.6% favors single-phase solid solution

Electronegativity Diff Δχ

0.5784

smaller = more stable mixing

VEC

3.667

valence electron concentration, affects phase stability

Mix Enthalpy ΔH_mix

-26.444

kJ/mol; negative = exothermic mixing

Entropy Norm

0.8528

SS Former

Phase Tendency

Traditional Material Features

ROM Blended-Feature Radar

Rating & Classification

Tier

Score

0.728

Family

Pb-rich Multi-Component

Matrix Element

Pb · 0.556

Related Tasks

Related computation task IDs (1)

aaahflvi

Citation & References

Materials Project Page

https://materialsproject.org/materials/mp-3294702

Reference Citation

The crystal structure and related material properties of Ce3ZrPb5 were obtained from the Materials Project database (MP-ID: mp-3294702, 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_Ce3ZrPb5
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   9.63992010
_cell_length_b   9.63992016
_cell_length_c   6.48851542
_cell_angle_alpha   90.00000000
_cell_angle_beta   90.00000000
_cell_angle_gamma   119.99419681
_symmetry_Int_Tables_number   1
_chemical_formula_structural   Ce3ZrPb5
_chemical_formula_sum   'Ce6 Zr2 Pb10'
_cell_volume   522.21367122
_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
  Ce  Ce0  1  0.61524964  0.99997877  0.25000000  1.0
  Ce  Ce1  1  0.38475036  0.00002123  0.75000000  1.0
  Ce  Ce2  1  0.99997877  0.61524964  0.25000000  1.0
  Ce  Ce3  1  0.00002123  0.38475036  0.75000000  1.0
  Ce  Ce4  1  0.38474962  0.38474962  0.25000000  1.0
  Ce  Ce5  1  0.61525038  0.61525038  0.75000000  1.0
  Zr  Zr6  1  0.00000000  0.00000000  0.00000000  1.0
  Zr  Zr7  1  0.00000000  0.00000000  0.50000000  1.0
  Pb  Pb8  1  0.26807844  0.00000430  0.25000000  1.0
  Pb  Pb9  1  0.73192156  0.99999570  0.75000000  1.0
  Pb  Pb10  1  0.00000430  0.26807844  0.25000000  1.0
  Pb  Pb11  1  0.99999570  0.73192156  0.75000000  1.0
  Pb  Pb12  1  0.73191371  0.73191371  0.25000000  1.0
  Pb  Pb13  1  0.26808629  0.26808629  0.75000000  1.0
  Pb  Pb14  1  0.33336612  0.66663388  0.00000000  1.0
  Pb  Pb15  1  0.66663388  0.33336612  0.00000000  1.0
  Pb  Pb16  1  0.66663388  0.33336612  0.50000000  1.0
  Pb  Pb17  1  0.33336612  0.66663388  0.50000000  1.0

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