CeInAu2

High-Entropy Materials HEA Traditional Materials TRA

MP-ID: mp-636232 · Space group: Fm-3m (#225)

Materials Project API

Basic Information

Formula

CeInAu2

MP-ID

mp-636232

Elements

Sites

Density

11.9232

g/cm³

Volume

90.37

Å³

Cell a

5.0370

Cell b

5.0370

Cell c

5.0370

α Angle

60.00

β Angle

60.00

γ Angle

60.00

Space Group

Fm-3m

Point Group

m-3m

Crystal System

Cubic

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 9)

2θ	d (Å)	I	hkl
25.00	3.5617	5.4	(1,1,0)
35.65	2.5185	100.0	(2,1,1)
44.04	2.0564	1.8	(2,2,2)
51.30	1.7809	17.8	(2,2,0)
57.89	1.5929	2.5	(3,2,1)
64.04	1.4541	36.5	(3,3,2)
75.50	1.2593	11.4	(4,2,2)
80.98	1.1872	1.3	(4,3,3)
86.39	1.1263	16.7	(3,2,-1)

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Energy Properties

Formation Energy/atom

-0.63334

eV/atom

Energy/atom

-4.44431

eV/atom

Energy above Hull

0.0000

eV/atom

Uncorrected Energy

-39.3927

eV/atom

Volume/atom

22.59

Å³

c/a Ratio

1.0000

Electronic Properties

Metallic

Metal

Band Gap

Direct Gap

CBM

N/A

Magnetic Properties

Magnetic

Yes

Total Mag. Moment

1.0351

μB

Mag. Ordering

Unknown

Mag. Sites

Magnetization/Volume

0.011450

μB/Å³

Elastic Properties

Elastic data not available

Feature Analysis

Composition Overview

Element Composition (atomic fraction)

Composition Info

Major / Matrix Element

Au · 0.500

Element Family

5d-TM

Solute Fraction

0.500

Interstitial Fraction

0.000

High-Entropy Alloy Features

Composite Radar (normalized)

Element-Class Share

Mix Entropy ΔS/R

1.0397

HEA criterion (>1.0 = high entropy)

Mix Entropy ΔS

8.6442

J/mol·K

Ω Parameter

0.2220

Ω > 1.1 favors solid solution

Atomic Size Mismatch δr

10.762%

δr < 6.6% favors single-phase solid solution

Electronegativity Diff Δχ

0.5929

smaller = more stable mixing

VEC

7.000

valence electron concentration, affects phase stability

Mix Enthalpy ΔH_mix

-40.614

kJ/mol; negative = exothermic mixing

Entropy Norm

0.9464

SS Former

Phase Tendency

Traditional Material Features

ROM Blended-Feature Radar

Rating & Classification

Tier

Score

0.674

Family

Au-rich Multi-Component

Matrix Element

Au · 0.500

Related Tasks

Related computation task IDs (5)

aaadmwjg aaadsxoa aaaehami aaaequgr aaafwxqt

Citation & References

Materials Project Page

https://materialsproject.org/materials/mp-636232

Reference Citation

The crystal structure and related material properties of CeInAu2 were obtained from the Materials Project database (MP-ID: mp-636232, 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_CeInAu2
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   5.03704440
_cell_length_b   5.03704440
_cell_length_c   5.03704440
_cell_angle_alpha   60.00000000
_cell_angle_beta   60.00000000
_cell_angle_gamma   60.00000000
_symmetry_Int_Tables_number   1
_chemical_formula_structural   CeInAu2
_chemical_formula_sum   'Ce1 In1 Au2'
_cell_volume   90.36751470
_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  0.00000000  0.00000000  0.00000000  1.0
  In  In1  1  0.50000000  0.50000000  0.50000000  1.0
  Au  Au2  1  0.25000000  0.25000000  0.25000000  1.0
  Au  Au3  1  0.75000000  0.75000000  0.75000000  1.0

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