Ce4Si2Ni5Rh

High-Entropy Materials HEA

MP-ID: mp-3248589 · Space group: Amm2 (#38)

Materials Project API

Basic Information

Formula

Ce4Si2Ni5Rh

MP-ID

mp-3248589

Elements

Sites

Density

8.8520

g/cm³

Volume

190.03

Å³

Cell a

5.2979

Cell b

5.2322

Cell c

7.8836

α Angle

90.00

β Angle

90.00

γ Angle

119.59

Space Group

Amm2

Point Group

mm2

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
11.22	7.8836	1.8	(0,0,1)
19.27	4.6069	12.6	(1,0,0)
19.51	4.5498	14.1	(1,-1,0)
22.35	3.9776	8.8	(1,0,1)
22.56	3.9406	1.6	(1,-1,1)
22.56	3.9406	1.6	(0,1,1)
29.83	2.9951	10.1	(1,0,2)
29.99	2.9792	29.7	(1,-1,2)
33.84	2.6487	20.9	(2,-1,0)
33.84	2.6487	20.9	(1,1,0)
34.28	2.6161	28.2	(1,-2,0)
39.11	2.3035	13.1	(2,0,0)
39.48	2.2826	39.3	(1,0,3)
39.61	2.2756	100.0	(1,-1,3)
39.62	2.2749	13.6	(2,-2,0)
39.62	2.2749	13.6	(0,2,0)
40.81	2.2110	41.7	(2,0,1)
41.06	2.1985	90.8	(2,-1,2)
41.31	2.1857	39.0	(2,-2,1)
41.31	2.1857	39.0	(0,2,1)
41.42	2.1797	33.2	(1,-2,2)
46.05	1.9709	8.5	(0,0,4)
50.36	1.8120	1.3	(1,0,4)
50.46	1.8085	4.0	(1,-1,4)

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Energy Properties

Formation Energy/atom

-0.62124

eV/atom

Energy/atom

-19.36748

eV/atom

Energy above Hull

0.0000

eV/atom

Uncorrected Energy

-19.3675

eV/atom

Volume/atom

15.84

Å³

c/a Ratio

1.4881

Electronic Properties

Metallic

Metal

Band Gap

Direct Gap

CBM

N/A

Magnetic Properties

Magnetic

Total Mag. Moment

0.1662

μB

Mag. Ordering

Mag. Sites

Magnetization/Volume

0.000870

μB/Å³

Elastic Properties

Elastic data not available

Feature Analysis

Composition Overview

Element Composition (atomic fraction)

Composition Info

Major / Matrix Element

Ni · 0.417

Element Family

3d-TM

Solute Fraction

0.583

Interstitial Fraction

0.167

High-Entropy Alloy Features

Composite Radar (normalized)

Element-Class Share

Mix Entropy ΔS/R

1.2367

HEA criterion (>1.0 = high entropy)

Mix Entropy ΔS

10.2818

J/mol·K

Ω Parameter

0.3775

Ω > 1.1 favors solid solution

Atomic Size Mismatch δr

20.328%

δr < 6.6% favors single-phase solid solution

Electronegativity Diff Δχ

0.4057

smaller = more stable mixing

VEC

6.583

valence electron concentration, affects phase stability

Mix Enthalpy ΔH_mix

-42.040

kJ/mol; negative = exothermic mixing

Entropy Norm

0.8921

SS Former

Phase Tendency

Related Tasks

Related computation task IDs (1)

aaahcvpt

Citation & References

Materials Project Page

https://materialsproject.org/materials/mp-3248589

Reference Citation

The crystal structure and related material properties of Ce4Si2Ni5Rh were obtained from the Materials Project database (MP-ID: mp-3248589, 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_Ce4Si2Ni5Rh
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   5.29788630
_cell_length_b   5.23219555
_cell_length_c   7.88359920
_cell_angle_alpha   90.00000000
_cell_angle_beta   90.00000000
_cell_angle_gamma   119.59068187
_symmetry_Int_Tables_number   1
_chemical_formula_structural   Ce4Si2Ni5Rh
_chemical_formula_sum   'Ce4 Si2 Ni5 Rh1'
_cell_volume   190.02831039
_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  0.33341003  0.66670651  0.06475550  1.0
  Ce  Ce1  1  0.33341003  0.66670651  0.43524450  1.0
  Ce  Ce2  1  0.66627031  0.33313516  0.56702013  1.0
  Ce  Ce3  1  0.66627031  0.33313516  0.93297887  1.0
  Si  Si4  1  0.99422577  0.99711338  0.99589810  1.0
  Si  Si5  1  0.99422577  0.99711338  0.50410190  1.0
  Ni  Ni6  1  0.83827935  0.16422175  0.25000000  1.0
  Ni  Ni7  1  0.83827935  0.67405760  0.25000000  1.0
  Ni  Ni8  1  0.16415339  0.32911773  0.75000000  1.0
  Ni  Ni9  1  0.16415239  0.83503366  0.75000000  1.0
  Ni  Ni10  1  0.67114505  0.83557052  0.75000000  1.0
  Rh  Rh11  1  0.33618126  0.16809063  0.25000000  1.0

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