CaCe(SiRh2)2

High-Entropy Materials HEA

MP-ID: mp-3247491 · Space group: Amm2 (#38)

Materials Project API

Basic Information

Formula

CaCe(SiRh2)2

MP-ID

mp-3247491

Elements

Sites

Density

7.4633

g/cm³

Volume

144.17

Å³

Cell a

8.9120

Cell b

8.9120

Cell c

4.0824

α Angle

90.00

β Angle

90.00

γ Angle

153.60

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
10.20	8.6766	21.2	(1,-1,0)
20.47	4.3383	23.3	(2,-2,0)
21.77	4.0824	5.2	(0,0,1)
22.44	3.9627	4.4	(0,1,0)
22.44	3.9627	4.4	(1,0,0)
24.09	3.6940	2.2	(1,-1,1)
26.78	3.3288	7.7	(1,-2,0)
26.78	3.3288	7.7	(2,-1,0)
30.06	2.9730	1.2	(2,-2,1)
30.92	2.8922	30.7	(3,-3,0)
31.46	2.8434	6.3	(1,0,1)
33.95	2.6409	11.8	(2,-3,0)
33.95	2.6409	11.8	(3,-2,0)
34.77	2.5798	100.0	(1,-2,1)
34.77	2.5798	100.0	(2,-1,1)
38.13	2.3600	26.2	(3,-3,1)
40.69	2.2174	2.0	(2,-3,1)
40.69	2.2174	2.0	(3,-2,1)
41.64	2.1691	1.2	(4,-4,0)
44.38	2.0412	37.9	(0,0,2)
44.52	2.0351	37.6	(1,1,0)
45.66	1.9870	1.2	(1,-1,2)
47.46	1.9155	18.0	(4,-4,1)
48.43	1.8795	15.0	(3,-4,1)

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Energy Properties

Formation Energy/atom

-0.97047

eV/atom

Energy/atom

-19.96689

eV/atom

Energy above Hull

0.0000

eV/atom

Uncorrected Energy

-19.9669

eV/atom

Volume/atom

18.02

Å³

c/a Ratio

0.4581

Electronic Properties

Metallic

Metal

Band Gap

Direct Gap

CBM

N/A

Magnetic Properties

Magnetic

Yes

Total Mag. Moment

0.5840

μB

Mag. Ordering

Mag. Sites

Magnetization/Volume

0.004050

μB/Å³

Elastic Properties

Elastic data not available

Feature Analysis

Composition Overview

Element Composition (atomic fraction)

Composition Info

Major / Matrix Element

Rh · 0.500

Element Family

4d-TM

Solute Fraction

0.500

Interstitial Fraction

0.250

High-Entropy Alloy Features

Composite Radar (normalized)

Element-Class Share

Mix Entropy ΔS/R

1.2130

HEA criterion (>1.0 = high entropy)

Mix Entropy ΔS

10.0849

J/mol·K

Ω Parameter

0.5956

Ω > 1.1 favors solid solution

Atomic Size Mismatch δr

19.562%

δr < 6.6% favors single-phase solid solution

Electronegativity Diff Δχ

0.4991

smaller = more stable mixing

VEC

6.125

valence electron concentration, affects phase stability

Mix Enthalpy ΔH_mix

-30.699

kJ/mol; negative = exothermic mixing

Entropy Norm

0.8750

SS Former

Phase Tendency

Related Tasks

Related computation task IDs (1)

aaahctzn

Citation & References

Materials Project Page

https://materialsproject.org/materials/mp-3247491

Reference Citation

The crystal structure and related material properties of CaCe(SiRh2)2 were obtained from the Materials Project database (MP-ID: mp-3247491, 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_CaCe(SiRh2)2
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   8.91203456
_cell_length_b   8.91203544
_cell_length_c   4.08240850
_cell_angle_alpha   90.00000000
_cell_angle_beta   90.00000000
_cell_angle_gamma   153.59914586
_symmetry_Int_Tables_number   1
_chemical_formula_structural   CaCe(SiRh2)2
_chemical_formula_sum   'Ca1 Ce1 Si2 Rh4'
_cell_volume   144.17404711
_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
  Ca  Ca0  1  0.10119603  0.89880397  0.75000000  1.0
  Ce  Ce1  1  0.90928314  0.09071686  0.25000000  1.0
  Si  Si2  1  0.31891151  0.68108849  0.75000000  1.0
  Si  Si3  1  0.67748340  0.32251660  0.25000000  1.0
  Rh  Rh4  1  0.54350550  0.45649450  0.25000000  1.0
  Rh  Rh5  1  0.45236816  0.54763184  0.75000000  1.0
  Rh  Rh6  1  0.24841029  0.75158971  0.25000000  1.0
  Rh  Rh7  1  0.74884097  0.25115903  0.75000000  1.0

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