Ce3Si2Rh3

High-Entropy Materials HEA Traditional Materials TRA

MP-ID: mp-623044 · Space group: Pnma (#62)

Materials Project API

Basic Information

Formula

Ce3Si2Rh3

MP-ID

mp-623044

Elements

Sites

Density

8.0203

g/cm³

Volume

650.31

Å³

Cell a

5.6560

Cell b

7.7269

Cell c

14.8800

α Angle

90.00

β Angle

90.00

γ Angle

90.00

Space Group

Pnma

Point Group

mmm

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
11.90	7.4400	1.9	(0,0,2)
16.77	5.2870	4.1	(1,0,1)
19.45	4.5640	2.8	(1,1,0)
22.86	3.8903	3.2	(1,1,2)
23.79	3.7395	16.2	(0,2,1)
23.86	3.7292	16.6	(1,0,3)
23.92	3.7200	3.3	(0,0,4)
25.99	3.4287	11.4	(0,2,2)
26.54	3.3585	3.5	(1,1,3)
27.97	3.1902	9.3	(1,2,0)
28.62	3.1193	33.2	(1,2,1)
29.30	3.0479	6.8	(0,2,3)
30.49	2.9321	3.8	(1,2,2)
31.01	2.8835	95.6	(1,1,4)
31.64	2.8280	1.3	(2,0,0)
33.40	2.6832	46.5	(1,2,3)
33.44	2.6797	96.8	(0,2,4)
33.75	2.6557	70.2	(2,1,0)
34.04	2.6337	19.8	(1,0,5)
34.30	2.6144	60.4	(2,1,1)
35.90	2.5012	2.3	(2,1,2)
36.03	2.4929	17.6	(1,1,5)
36.22	2.4800	35.2	(0,0,6)
37.13	2.4217	63.3	(1,2,4)

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Energy Properties

Formation Energy/atom

-0.90524

eV/atom

Energy/atom

-7.24954

eV/atom

Energy above Hull

0.0128

eV/atom

Uncorrected Energy

-7.2495

eV/atom

Volume/atom

20.32

Å³

c/a Ratio

2.6308

Electronic Properties

Metallic

Metal

Band Gap

Direct Gap

CBM

N/A

Magnetic Properties

Magnetic

Yes

Total Mag. Moment

5.2693

μB

Mag. Ordering

Mag. Sites

Magnetization/Volume

0.008100

μB/Å³

Elastic Properties

Elastic data not available

Feature Analysis

Composition Overview

Element Composition (atomic fraction)

Composition Info

Major / Matrix Element

Ce · 0.375

Element Family

Lanthanide

Solute Fraction

0.625

Interstitial Fraction

0.250

High-Entropy Alloy Features

Composite Radar (normalized)

Element-Class Share

Mix Entropy ΔS/R

1.0822

HEA criterion (>1.0 = high entropy)

Mix Entropy ΔS

8.9974

J/mol·K

Ω Parameter

0.4067

Ω > 1.1 favors solid solution

Atomic Size Mismatch δr

19.309%

δr < 6.6% favors single-phase solid solution

Electronegativity Diff Δχ

0.5097

smaller = more stable mixing

VEC

5.500

valence electron concentration, affects phase stability

Mix Enthalpy ΔH_mix

-36.746

kJ/mol; negative = exothermic mixing

Entropy Norm

0.9851

SS Former

Phase Tendency

Traditional Material Features

ROM Blended-Feature Radar

Rating & Classification

Tier

Score

0.441

Family

Ce-rich Multi-Component

Matrix Element

Ce · 0.375

Related Tasks

Related computation task IDs (3)

aaacejrw aaaduwvu aaaedtox

Citation & References

Materials Project Page

https://materialsproject.org/materials/mp-623044

Reference Citation

The crystal structure and related material properties of Ce3Si2Rh3 were obtained from the Materials Project database (MP-ID: mp-623044, 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_Ce3Si2Rh3
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   5.65599700
_cell_length_b   7.72691800
_cell_length_c   14.88003400
_cell_angle_alpha   90.00000000
_cell_angle_beta   90.00000000
_cell_angle_gamma   90.00000000
_symmetry_Int_Tables_number   1
_chemical_formula_structural   Ce3Si2Rh3
_chemical_formula_sum   'Ce12 Si8 Rh12'
_cell_volume   650.30845032
_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  0.88174600  0.83743200  0.75000000  1.0
  Ce  Ce1  1  0.85630500  0.52711300  0.39215400  1.0
  Ce  Ce2  1  0.35630500  0.97288700  0.60784600  1.0
  Ce  Ce3  1  0.14369500  0.47288700  0.89215400  1.0
  Ce  Ce4  1  0.64369500  0.02711400  0.10784600  1.0
  Ce  Ce5  1  0.11825400  0.16256800  0.25000000  1.0
  Ce  Ce6  1  0.14369500  0.47288700  0.60784600  1.0
  Ce  Ce7  1  0.64369500  0.02711400  0.39215400  1.0
  Ce  Ce8  1  0.38174600  0.66256800  0.25000000  1.0
  Ce  Ce9  1  0.35630500  0.97288700  0.89215400  1.0
  Ce  Ce10  1  0.61825400  0.33743200  0.75000000  1.0
  Ce  Ce11  1  0.85630500  0.52711300  0.10784600  1.0
  Si  Si12  1  0.64415200  0.62568200  0.89882000  1.0
  Si  Si13  1  0.85584800  0.12568200  0.60118000  1.0
  Si  Si14  1  0.14415200  0.87431800  0.10118000  1.0
  Si  Si15  1  0.14415200  0.87431800  0.39882000  1.0
  Si  Si16  1  0.64415200  0.62568200  0.60118000  1.0
  Si  Si17  1  0.85584800  0.12568200  0.89882000  1.0
  Si  Si18  1  0.35584800  0.37431800  0.10118000  1.0
  Si  Si19  1  0.35584800  0.37431800  0.39882000  1.0
  Rh  Rh20  1  0.59511600  0.33707800  0.96365700  1.0
  Rh  Rh21  1  0.09511600  0.16292200  0.46365700  1.0
  Rh  Rh22  1  0.09511600  0.16292200  0.03634300  1.0
  Rh  Rh23  1  0.41879500  0.68870100  0.75000000  1.0
  Rh  Rh24  1  0.90488400  0.83707800  0.96365700  1.0
  Rh  Rh25  1  0.58120500  0.31129900  0.25000000  1.0
  Rh  Rh26  1  0.90488400  0.83707800  0.53634300  1.0
  Rh  Rh27  1  0.91879500  0.81129900  0.25000000  1.0
  Rh  Rh28  1  0.59511600  0.33707800  0.53634300  1.0
  Rh  Rh29  1  0.40488400  0.66292200  0.46365700  1.0
  Rh  Rh30  1  0.08120500  0.18870100  0.75000000  1.0
  Rh  Rh31  1  0.40488400  0.66292200  0.03634300  1.0

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