CeAl2Pd5

High-Entropy Materials HEA Traditional Materials TRA

MP-ID: mp-1025445 · Space group: I4/mmm (#139)

Materials Project API

Basic Information

Formula

CeAl2Pd5

MP-ID

mp-1025445

Elements

Sites

Density

9.3273

g/cm³

Volume

129.28

Å³

Cell a

4.1631

Cell b

4.1631

Cell c

8.0192

α Angle

105.04

β Angle

105.04

γ Angle

90.00

Space Group

I4/mmm

Point Group

4/mmm

Crystal System

Tetragonal

Bravais Lattice

Stability

Yes

Packing Fraction

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
11.86	7.4593	5.5	(0,0,1)
23.86	3.7297	1.1	(0,0,2)
30.36	2.9438	3.8	(1,-1,0)
32.70	2.7383	33.3	(1,1,0)
36.12	2.4865	17.0	(0,0,3)
38.98	2.3107	100.0	(1,1,1)
43.48	2.0816	43.2	(2,0,-1)
47.89	1.8995	1.1	(1,-1,3)
48.84	1.8648	7.5	(0,0,4)
57.76	1.5961	8.6	(2,0,2)
57.76	1.5961	8.6	(2,0,-4)
63.17	1.4719	14.0	(2,-2,0)
67.43	1.3890	5.6	(2,0,3)
67.43	1.3890	5.6	(2,0,-5)
70.81	1.3307	13.8	(1,1,4)
72.97	1.2965	6.3	(3,1,-1)
74.98	1.2666	5.9	(2,2,1)
74.98	1.2666	2.0	(2,2,-5)
76.78	1.2414	19.9	(3,1,0)
76.78	1.2414	6.6	(3,1,-4)
78.95	1.2126	1.3	(2,0,4)
83.71	1.1554	4.7	(2,2,2)
83.71	1.1554	1.6	(2,2,-6)
84.62	1.1453	2.0	(1,1,5)

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Energy Properties

Formation Energy/atom

-0.88854

eV/atom

Energy/atom

-20.77693

eV/atom

Energy above Hull

0.0000

eV/atom

Uncorrected Energy

-20.7769

eV/atom

Volume/atom

16.16

Å³

c/a Ratio

1.9263

Electronic Properties

Metallic

Metal

Band Gap

Direct Gap

CBM

N/A

Magnetic Properties

Magnetic

Yes

Total Mag. Moment

0.6669

μB

Mag. Ordering

Unknown

Mag. Sites

Magnetization/Volume

0.005160

μB/Å³

Elastic Properties

Elastic data not available

Feature Analysis

Composition Overview

Element Composition (atomic fraction)

Composition Info

Major / Matrix Element

Pd · 0.625

Element Family

4d-TM

Solute Fraction

0.375

Interstitial Fraction

0.000

High-Entropy Alloy Features

Composite Radar (normalized)

Element-Class Share

Mix Entropy ΔS/R

0.9003

HEA criterion (>1.0 = high entropy)

Mix Entropy ΔS

7.4847

J/mol·K

Ω Parameter

0.2131

Ω > 1.1 favors solid solution

Atomic Size Mismatch δr

10.738%

δr < 6.6% favors single-phase solid solution

Electronegativity Diff Δχ

0.3912

smaller = more stable mixing

VEC

7.375

valence electron concentration, affects phase stability

Mix Enthalpy ΔH_mix

-53.019

kJ/mol; negative = exothermic mixing

Entropy Norm

0.8194

SS Former

Phase Tendency

Traditional Material Features

ROM Blended-Feature Radar

Rating & Classification

Tier

Score

0.600

Family

Pd-rich Multi-Component

Matrix Element

Pd · 0.625

Related Tasks

Related computation task IDs (5)

aaadodbv aaadvvub aaaemjkm aaaeqect aaafbbqw

Citation & References

Materials Project Page

https://materialsproject.org/materials/mp-1025445

Reference Citation

The crystal structure and related material properties of CeAl2Pd5 were obtained from the Materials Project database (MP-ID: mp-1025445, 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_CeAl2Pd5
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   4.16311581
_cell_length_b   4.16311581
_cell_length_c   8.01919917
_cell_angle_alpha   105.04465143
_cell_angle_beta   105.04465143
_cell_angle_gamma   90.00000000
_symmetry_Int_Tables_number   1
_chemical_formula_structural   CeAl2Pd5
_chemical_formula_sum   'Ce1 Al2 Pd5'
_cell_volume   129.28184549
_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
  Ce  Ce0  1  0.50000000  0.50000000  -0.00000000  1.0
  Al  Al1  1  0.24656613  0.24656613  0.49313226  1.0
  Al  Al2  1  0.75343387  0.75343387  0.50686774  1.0
  Pd  Pd3  1  0.14595389  0.64595389  0.29190678  1.0
  Pd  Pd4  1  0.85404611  0.35404611  0.70809322  1.0
  Pd  Pd5  1  0.64595389  0.14595389  0.29190678  1.0
  Pd  Pd6  1  0.35404611  0.85404611  0.70809322  1.0
  Pd  Pd7  1  -0.00000000  -0.00000000  -0.00000000  1.0

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