Ce3(SiRh)2

High-Entropy Materials HEA Traditional Materials TRA

MP-ID: mp-978253 · Space group: Pbcm (#57)

Materials Project API

Basic Information

Formula

Ce3(SiRh)2

MP-ID

mp-978253

Elements

Sites

Density

7.7981

g/cm³

Volume

581.18

Å³

Cell a

5.5473

Cell b

7.9528

Cell c

13.1738

α Angle

90.00

β Angle

90.00

γ Angle

90.00

Space Group

Pbcm

Point Group

mmm

Crystal System

Orthorhombic

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
13.44	6.5869	2.3	(0,0,2)
15.98	5.5473	5.7	(1,0,0)
19.51	4.5498	4.5	(1,1,0)
20.94	4.2431	2.7	(1,0,2)
22.36	3.9764	4.3	(0,2,0)
23.37	3.8068	5.2	(0,2,1)
23.77	3.7436	35.2	(1,1,2)
26.18	3.4042	30.1	(0,2,2)
27.07	3.2935	11.2	(0,0,4)
28.24	3.1597	1.2	(1,1,3)
28.44	3.1388	22.3	(1,2,1)
30.32	2.9475	26.9	(0,2,3)
30.82	2.9014	15.7	(1,2,2)
31.59	2.8320	7.6	(1,0,4)
32.27	2.7737	2.5	(2,0,0)
33.59	2.6679	55.9	(1,1,4)
34.24	2.6190	39.6	(2,1,0)
34.46	2.6029	44.8	(1,2,3)
34.93	2.5687	33.1	(2,1,1)
35.39	2.5364	40.5	(0,2,4)
36.94	2.4337	5.0	(2,1,2)
37.61	2.3919	58.9	(1,3,0)
38.24	2.3534	12.2	(1,3,1)
39.05	2.3067	18.6	(1,2,4)

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Energy Properties

Formation Energy/atom

-0.85496

eV/atom

Energy/atom

-7.05355

eV/atom

Energy above Hull

0.0000

eV/atom

Uncorrected Energy

-7.0536

eV/atom

Volume/atom

20.76

Å³

c/a Ratio

2.3748

Electronic Properties

Metallic

Metal

Band Gap

Direct Gap

CBM

N/A

Magnetic Properties

Magnetic

Total Mag. Moment

0.0388

μB

Mag. Ordering

Mag. Sites

Magnetization/Volume

0.000070

μB/Å³

Elastic Properties

Elastic data not available

Feature Analysis

Composition Overview

Element Composition (atomic fraction)

Composition Info

Major / Matrix Element

Ce · 0.429

Element Family

Lanthanide

Solute Fraction

0.571

Interstitial Fraction

0.286

High-Entropy Alloy Features

Composite Radar (normalized)

Element-Class Share

Mix Entropy ΔS/R

1.0790

HEA criterion (>1.0 = high entropy)

Mix Entropy ΔS

8.9707

J/mol·K

Ω Parameter

0.3737

Ω > 1.1 favors solid solution

Atomic Size Mismatch δr

19.959%

δr < 6.6% favors single-phase solid solution

Electronegativity Diff Δχ

0.5011

smaller = more stable mixing

VEC

5.000

valence electron concentration, affects phase stability

Mix Enthalpy ΔH_mix

-37.899

kJ/mol; negative = exothermic mixing

Entropy Norm

0.9821

SS Former

Phase Tendency

Traditional Material Features

ROM Blended-Feature Radar

Rating & Classification

Tier

Score

0.470

Family

Ce-rich Multi-Component

Matrix Element

Ce · 0.429

Related Tasks

Related computation task IDs (3)

aaacfnug aaadcaxh aaadvufs

Citation & References

Materials Project Page

https://materialsproject.org/materials/mp-978253

Reference Citation

The crystal structure and related material properties of Ce3(SiRh)2 were obtained from the Materials Project database (MP-ID: mp-978253, 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_Ce3(SiRh)2
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   5.54733100
_cell_length_b   7.95276400
_cell_length_c   13.17382100
_cell_angle_alpha   90.00000000
_cell_angle_beta   90.00000000
_cell_angle_gamma   90.00000000
_symmetry_Int_Tables_number   1
_chemical_formula_structural   Ce3(SiRh)2
_chemical_formula_sum   'Ce12 Si8 Rh8'
_cell_volume   581.18437956
_cell_formula_units_Z   4
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  0.14425000  0.24147200  0.75000000  1.0
  Ce  Ce1  1  0.85575000  0.75852800  0.25000000  1.0
  Ce  Ce2  1  0.14425000  0.25852800  0.25000000  1.0
  Ce  Ce3  1  0.85575000  0.74147200  0.75000000  1.0
  Ce  Ce4  1  0.64186500  0.38852500  0.59943800  1.0
  Ce  Ce5  1  0.35813500  0.61147500  0.09943800  1.0
  Ce  Ce6  1  0.64186500  0.11147500  0.40056200  1.0
  Ce  Ce7  1  0.35813500  0.88852500  0.90056200  1.0
  Ce  Ce8  1  0.35813500  0.61147500  0.40056200  1.0
  Ce  Ce9  1  0.64186500  0.38852500  0.90056200  1.0
  Ce  Ce10  1  0.35813500  0.88852500  0.59943800  1.0
  Ce  Ce11  1  0.64186500  0.11147500  0.09943800  1.0
  Si  Si12  1  0.14656700  0.25000000  0.50000000  1.0
  Si  Si13  1  0.85343300  0.75000000  0.00000000  1.0
  Si  Si14  1  0.85343300  0.75000000  0.50000000  1.0
  Si  Si15  1  0.14656700  0.25000000  0.00000000  1.0
  Si  Si16  1  0.64558200  0.09607900  0.75000000  1.0
  Si  Si17  1  0.35441800  0.90392100  0.25000000  1.0
  Si  Si18  1  0.64558200  0.40392100  0.25000000  1.0
  Si  Si19  1  0.35441800  0.59607900  0.75000000  1.0
  Rh  Rh20  1  0.87747000  0.03427100  0.59259800  1.0
  Rh  Rh21  1  0.12253000  0.96572900  0.09259800  1.0
  Rh  Rh22  1  0.87747000  0.46572900  0.40740200  1.0
  Rh  Rh23  1  0.12253000  0.53427100  0.90740200  1.0
  Rh  Rh24  1  0.12253000  0.96572900  0.40740200  1.0
  Rh  Rh25  1  0.87747000  0.03427100  0.90740200  1.0
  Rh  Rh26  1  0.12253000  0.53427100  0.59259800  1.0
  Rh  Rh27  1  0.87747000  0.46572900  0.09259800  1.0

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