CeSbAu

High-Entropy Materials HEA Traditional Materials TRA

MP-ID: mp-1018676 · Space group: P6_3/mmc (#194)

Materials Project API

Basic Information

Formula

CeSbAu

MP-ID

mp-1018676

Elements

Sites

Density

9.9061

g/cm³

Volume

153.83

Å³

Cell a

4.7179

Cell b

4.7179

Cell c

7.9803

α Angle

90.00

β Angle

90.00

γ Angle

120.00

Space Group

P6_3/mmc

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 23)

2θ	d (Å)	I	hkl
22.28	3.9902	13.8	(0,0,0,2)
24.48	3.6368	8.7	(1,0,-1,1)
31.34	2.8547	100.0	(1,0,-1,2)
38.15	2.3589	69.4	(2,-1,-1,0)
40.46	2.2293	2.6	(1,0,-1,3)
44.62	2.0306	13.9	(2,-1,-1,2)
45.46	1.9951	14.1	(0,0,0,4)
45.85	1.9791	1.9	(2,0,-2,1)
50.17	1.8184	26.9	(2,0,-2,2)
56.82	1.6202	1.0	(2,0,-2,3)
60.81	1.5233	35.5	(2,-1,-1,4)
61.12	1.5162	1.7	(3,-1,-2,1)
64.73	1.4402	25.0	(3,-1,-2,2)
68.95	1.3619	8.1	(3,0,-3,0)
68.95	1.3619	4.1	(3,-3,0,0)
70.51	1.3355	1.1	(3,-1,-2,3)
73.47	1.2889	3.2	(3,0,-3,2)
75.11	1.2647	8.1	(1,0,-1,6)
81.63	1.1795	7.8	(4,-2,-2,0)
83.43	1.1586	2.4	(2,-1,-1,6)
85.93	1.1311	2.2	(4,-2,-2,2)
86.53	1.1248	13.8	(3,0,-3,4)
87.52	1.1146	5.7	(2,0,-2,6)

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Energy Properties

Formation Energy/atom

-0.73628

eV/atom

Energy/atom

-5.18289

eV/atom

Energy above Hull

0.0929

eV/atom

Uncorrected Energy

-5.1829

eV/atom

Volume/atom

25.64

Å³

c/a Ratio

1.6915

Electronic Properties

Metallic

Metal

Band Gap

Direct Gap

CBM

N/A

Magnetic Properties

Magnetic

Yes

Total Mag. Moment

2.7412

μB

Mag. Ordering

Mag. Sites

Magnetization/Volume

0.017820

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

0.2160

Ω > 1.1 favors solid solution

Atomic Size Mismatch δr

12.086%

δr < 6.6% favors single-phase solid solution

Electronegativity Diff Δχ

0.5889

smaller = more stable mixing

VEC

6.333

valence electron concentration, affects phase stability

Mix Enthalpy ΔH_mix

-46.637

kJ/mol; negative = exothermic mixing

Entropy Norm

1.0000

SS Former

Phase Tendency

Traditional Material Features

ROM Blended-Feature Radar

Rating & Classification

Tier

Score

0.368

Family

Ce-rich Multi-Component

Matrix Element

Ce · 0.333

Related Tasks

Related computation task IDs (5)

aaaddqha aaadmtzr aaadsrak aaaeuukn aaafwwig

Citation & References

Materials Project Page

https://materialsproject.org/materials/mp-1018676

Reference Citation

The crystal structure and related material properties of CeSbAu were obtained from the Materials Project database (MP-ID: mp-1018676, 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_CeSbAu
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   4.71786393
_cell_length_b   4.71786393
_cell_length_c   7.98029000
_cell_angle_alpha   90.00000000
_cell_angle_beta   90.00000000
_cell_angle_gamma   119.99999908
_symmetry_Int_Tables_number   1
_chemical_formula_structural   CeSbAu
_chemical_formula_sum   'Ce2 Sb2 Au2'
_cell_volume   153.82967849
_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  0.50000000  1.0
  Ce  Ce1  1  0.00000000  0.00000000  0.00000000  1.0
  Sb  Sb2  1  0.33333300  0.66666700  0.75000000  1.0
  Sb  Sb3  1  0.66666700  0.33333300  0.25000000  1.0
  Au  Au4  1  0.33333300  0.66666700  0.25000000  1.0
  Au  Au5  1  0.66666700  0.33333300  0.75000000  1.0

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