CeSbPd

High-Entropy Materials HEA Traditional Materials TRA

MP-ID: mp-1024986 · Space group: P6_3mc (#186)

Materials Project API

Basic Information

Formula

CeSbPd

MP-ID

mp-1024986

Elements

Sites

Density

8.2914

g/cm³

Volume

147.52

Å³

Cell a

4.5932

Cell b

4.5932

Cell c

8.0739

α Angle

90.00

β Angle

90.00

γ Angle

120.00

Space Group

P6_3mc

Point Group

6mm

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
22.02	4.0370	4.6	(0,0,0,2)
22.35	3.9778	1.1	(1,0,-1,0)
24.95	3.5683	4.5	(1,0,-1,1)
31.58	2.8334	100.0	(1,0,-1,2)
39.23	2.2966	41.7	(2,-1,-1,0)
39.23	2.2966	20.8	(1,1,-2,0)
40.47	2.2291	9.4	(1,0,-1,3)
44.91	2.0185	9.6	(0,0,0,4)
45.44	1.9962	3.9	(2,-1,-1,2)
50.72	1.8000	2.0	(1,0,-1,4)
51.20	1.7841	25.4	(2,0,-2,2)
57.63	1.5995	3.3	(2,0,-2,3)
61.13	1.5161	22.6	(2,-1,-1,4)
62.03	1.4962	5.9	(1,0,-1,5)
66.35	1.4089	23.1	(3,-1,-2,2)
71.10	1.3260	10.6	(3,0,-3,0)
71.94	1.3126	3.3	(3,-1,-2,3)
74.43	1.2747	4.7	(1,0,-1,6)
75.90	1.2536	3.3	(2,0,-2,5)
84.34	1.1483	6.8	(4,-2,-2,0)
87.53	1.1145	3.2	(2,0,-2,6)
88.16	1.1082	8.4	(3,0,-3,4)
88.20	1.1078	3.3	(1,0,-1,7)
88.95	1.1004	4.5	(3,-1,-2,5)

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Energy Properties

Formation Energy/atom

-0.99619

eV/atom

Energy/atom

-6.07813

eV/atom

Energy above Hull

0.0698

eV/atom

Uncorrected Energy

-27.6169

eV/atom

Volume/atom

24.59

Å³

c/a Ratio

1.7578

Electronic Properties

Metallic

Metal

Band Gap

Direct Gap

CBM

N/A

Magnetic Properties

Magnetic

Yes

Total Mag. Moment

0.0015

μB

Mag. Ordering

Unknown

Mag. Sites

Magnetization/Volume

0.000010

μB/Å³

Elastic Properties

Elastic data not available

Feature Analysis

Composition Overview

Element Composition (atomic fraction)

Composition Info

Major / Matrix Element

Ce · 0.333

Element Family

Lanthanide

Solute Fraction

0.667

Interstitial Fraction

0.000

High-Entropy Alloy Features

Composite Radar (normalized)

Element-Class Share

Mix Entropy ΔS/R

1.0986

HEA criterion (>1.0 = high entropy)

Mix Entropy ΔS

9.1339

J/mol·K

Ω Parameter

0.2330

Ω > 1.1 favors solid solution

Atomic Size Mismatch δr

13.489%

δr < 6.6% favors single-phase solid solution

Electronegativity Diff Δχ

0.4777

smaller = more stable mixing

VEC

6.000

valence electron concentration, affects phase stability

Mix Enthalpy ΔH_mix

-49.659

kJ/mol; negative = exothermic mixing

Entropy Norm

1.0000

SS Former

Phase Tendency

Traditional Material Features

ROM Blended-Feature Radar

Rating & Classification

Tier

Score

0.383

Family

Ce-rich Multi-Component

Matrix Element

Ce · 0.333

Related Tasks

Related computation task IDs (5)

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Citation & References

Materials Project Page

https://materialsproject.org/materials/mp-1024986

Reference Citation

The crystal structure and related material properties of CeSbPd were obtained from the Materials Project database (MP-ID: mp-1024986, 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_CeSbPd
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   4.59321580
_cell_length_b   4.59321580
_cell_length_c   8.07391433
_cell_angle_alpha   90.00000000
_cell_angle_beta   90.00000000
_cell_angle_gamma   120.00000170
_symmetry_Int_Tables_number   1
_chemical_formula_structural   CeSbPd
_chemical_formula_sum   'Ce2 Sb2 Pd2'
_cell_volume   147.51917024
_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  0.00000000  -0.00000000  0.99209363  1.0
  Ce  Ce1  1  0.00000000  0.00000000  0.49219370  1.0
  Sb  Sb2  1  0.66666700  0.33333300  0.72874652  1.0
  Sb  Sb3  1  0.33333300  0.66666700  0.22877611  1.0
  Pd  Pd4  1  0.66666700  0.33333300  0.28860275  1.0
  Pd  Pd5  1  0.33333300  0.66666700  0.78758829  1.0

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