Ce2Al5SiPd2

High-Entropy Materials HEA

MP-ID: mp-3249921 · Space group: Amm2 (#38)

Materials Project API

Basic Information

Formula

Ce2Al5SiPd2

MP-ID

mp-3249921

Elements

Sites

Density

5.6826

g/cm³

Volume

191.71

Å³

Cell a

6.0942

Cell b

6.0942

Cell c

5.9269

α Angle

90.00

β Angle

90.00

γ Angle

119.43

Space Group

Amm2

Point Group

mm2

Crystal System

Orthorhombic

Bravais Lattice

Stability

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
16.70	5.3076	22.1	(1,0,-1,0)
16.85	5.2627	13.9	(1,-1,0,0)
22.49	3.9539	9.1	(1,0,-1,1)
22.59	3.9352	10.4	(1,-1,0,1)
29.06	3.0731	31.8	(1,1,-2,0)
29.31	3.0470	2.2	(1,-2,1,0)
29.31	3.0470	2.2	(2,-1,-1,0)
30.16	2.9635	28.5	(0,0,0,2)
33.06	2.7099	100.0	(2,-1,-1,1)
33.78	2.6538	14.9	(0,2,-2,0)
33.78	2.6538	14.9	(2,0,-2,0)
34.07	2.6313	1.8	(2,-2,0,0)
34.67	2.5875	10.4	(1,0,-1,2)
34.74	2.5822	28.0	(1,-1,0,2)
37.12	2.4221	2.9	(0,2,-2,1)
37.12	2.4221	2.9	(2,0,-2,1)
37.39	2.4050	4.3	(2,-2,0,1)
42.37	2.1332	48.9	(1,1,-2,2)
42.56	2.1244	2.1	(2,-1,-1,2)
45.08	2.0110	3.3	(2,1,-3,0)
45.90	1.9770	4.8	(2,0,-2,2)
48.04	1.8940	2.1	(1,-3,2,1)
48.04	1.8940	2.1	(3,-1,-2,1)
48.21	1.8878	26.4	(3,-2,-1,1)

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Energy Properties

Formation Energy/atom

-0.74572

eV/atom

Energy/atom

-15.74936

eV/atom

Energy above Hull

0.0051

eV/atom

Uncorrected Energy

-15.7494

eV/atom

Volume/atom

19.17

Å³

c/a Ratio

0.9725

Electronic Properties

Metallic

Metal

Band Gap

Direct Gap

CBM

N/A

Magnetic Properties

Magnetic

Yes

Total Mag. Moment

1.7032

μB

Mag. Ordering

Mag. Sites

Magnetization/Volume

0.008880

μB/Å³

Elastic Properties

Elastic data not available

Feature Analysis

Composition Overview

Element Composition (atomic fraction)

Composition Info

Major / Matrix Element

Al · 0.500

Element Family

PostTransition-Noble

Solute Fraction

0.500

Interstitial Fraction

0.100

High-Entropy Alloy Features

Composite Radar (normalized)

Element-Class Share

Mix Entropy ΔS/R

1.2206

HEA criterion (>1.0 = high entropy)

Mix Entropy ΔS

10.1481

J/mol·K

Ω Parameter

0.2493

Ω > 1.1 favors solid solution

Atomic Size Mismatch δr

13.659%

δr < 6.6% favors single-phase solid solution

Electronegativity Diff Δχ

0.3516

smaller = more stable mixing

VEC

4.500

valence electron concentration, affects phase stability

Mix Enthalpy ΔH_mix

-49.451

kJ/mol; negative = exothermic mixing

Entropy Norm

0.8805

SS Former

Phase Tendency

Related Tasks

Related computation task IDs (1)

aaahcxoz

Citation & References

Materials Project Page

https://materialsproject.org/materials/mp-3249921

Reference Citation

The crystal structure and related material properties of Ce2Al5SiPd2 were obtained from the Materials Project database (MP-ID: mp-3249921, 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_Ce2Al5SiPd2
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   6.09424181
_cell_length_b   6.09424278
_cell_length_c   5.92690831
_cell_angle_alpha   90.00000000
_cell_angle_beta   90.00000000
_cell_angle_gamma   119.43417397
_symmetry_Int_Tables_number   1
_chemical_formula_structural   Ce2Al5SiPd2
_chemical_formula_sum   'Ce2 Al5 Si1 Pd2'
_cell_volume   191.71069132
_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  0.24355759  0.75644241  0.75000000  1.0
  Ce  Ce1  1  0.76100575  0.23899425  0.25000000  1.0
  Al  Al2  1  0.65619029  0.34380971  0.75000000  1.0
  Al  Al3  1  0.72964802  0.73352591  0.00489460  1.0
  Al  Al4  1  0.72964802  0.73352591  0.49510540  1.0
  Al  Al5  1  0.26647409  0.27035198  0.00489460  1.0
  Al  Al6  1  0.26647409  0.27035198  0.49510540  1.0
  Si  Si7  1  0.34354378  0.65645622  0.25000000  1.0
  Pd  Pd8  1  0.88834222  0.11165778  0.75000000  1.0
  Pd  Pd9  1  0.11511616  0.88488384  0.25000000  1.0

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