CaPr(Si2Rh3)2

High-Entropy Materials HEA

MP-ID: mp-3251868 · Space group: Imm2 (#44)

Materials Project API

Basic Information

Formula

CaPr(Si2Rh3)2

MP-ID

mp-3251868

Elements

Sites

Density

7.8377

g/cm³

Volume

192.96

Å³

Cell a

6.6333

Cell b

6.6333

Cell c

6.6333

α Angle

130.09

β Angle

115.25

γ Angle

85.95

Space Group

Imm2

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
15.46	5.7327	26.4	(0,1,-1)
18.28	4.8531	7.6	(1,1,-1)
18.30	4.8485	13.4	(0,1,0)
20.20	4.3963	9.7	(0,0,1)
20.20	4.3963	9.7	(1,-1,0)
25.07	3.5520	33.1	(1,-1,1)
27.37	3.2582	11.0	(1,1,0)
30.36	2.9444	6.2	(1,2,-2)
31.20	2.8663	38.1	(0,2,-2)
31.22	2.8654	99.6	(2,-1,0)
31.95	2.8011	2.7	(1,2,-1)
35.70	2.5148	3.4	(0,1,1)
35.70	2.5148	10.1	(1,0,-2)
37.05	2.4266	82.0	(2,2,-2)
37.08	2.4242	76.8	(0,2,0)
37.08	2.4242	76.8	(2,0,-2)
41.04	2.1995	100.0	(1,2,-3)
41.06	2.1982	38.6	(0,0,2)
41.40	2.1809	16.4	(1,-1,2)
42.55	2.1244	9.1	(3,1,-2)
44.67	2.0284	2.9	(1,2,0)
45.26	2.0037	31.6	(1,3,-3)
45.29	2.0024	52.7	(1,1,1)
45.29	2.0024	17.6	(3,-1,-1)

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Energy Properties

Formation Energy/atom

-1.05079

eV/atom

Energy/atom

-19.08034

eV/atom

Energy above Hull

0.0000

eV/atom

Uncorrected Energy

-19.0803

eV/atom

Volume/atom

16.08

Å³

c/a Ratio

1.0000

Electronic Properties

Metallic

Metal

Band Gap

Direct Gap

CBM

N/A

Magnetic Properties

Magnetic

Total Mag. Moment

0.0000

μB

Mag. Ordering

Mag. Sites

Magnetization/Volume

0.000000

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

0.333

High-Entropy Alloy Features

Composite Radar (normalized)

Element-Class Share

Mix Entropy ΔS/R

1.1269

HEA criterion (>1.0 = high entropy)

Mix Entropy ΔS

9.3693

J/mol·K

Ω Parameter

1.1661

Ω > 1.1 favors solid solution

Atomic Size Mismatch δr

18.198%

δr < 6.6% favors single-phase solid solution

Electronegativity Diff Δχ

0.4319

smaller = more stable mixing

VEC

6.250

valence electron concentration, affects phase stability

Mix Enthalpy ΔH_mix

-15.061

kJ/mol; negative = exothermic mixing

Entropy Norm

0.8129

SS Former

Phase Tendency

Related Tasks

Related computation task IDs (1)

aaahdalw

Citation & References

Materials Project Page

https://materialsproject.org/materials/mp-3251868

Reference Citation

The crystal structure and related material properties of CaPr(Si2Rh3)2 were obtained from the Materials Project database (MP-ID: mp-3251868, 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_CaPr(Si2Rh3)2
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   6.63329424
_cell_length_b   6.63329506
_cell_length_c   6.63329510
_cell_angle_alpha   130.09462160
_cell_angle_beta   115.24630278
_cell_angle_gamma   85.95371797
_symmetry_Int_Tables_number   1
_chemical_formula_structural   CaPr(Si2Rh3)2
_chemical_formula_sum   'Ca1 Pr1 Si4 Rh6'
_cell_volume   192.95899454
_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  0.75000000  0.03697913  0.28697913  1.0
  Pr  Pr1  1  0.25000000  0.96618783  0.71618783  1.0
  Si  Si2  1  0.58567160  0.38492089  0.79925129  1.0
  Si  Si3  1  0.42916926  0.62517473  0.19600447  1.0
  Si  Si4  1  0.07083074  0.26683522  0.19600447  1.0
  Si  Si5  1  0.91432840  0.71357969  0.79925129  1.0
  Rh  Rh6  1  0.21563018  0.49982228  0.71630369  1.0
  Rh  Rh7  1  0.71648041  0.00067351  0.71630369  1.0
  Rh  Rh8  1  0.78351959  0.49982228  0.28419210  1.0
  Rh  Rh9  1  0.28436982  0.00067351  0.28419210  1.0
  Rh  Rh10  1  0.48934964  0.50266546  0.49201510  1.0
  Rh  Rh11  1  0.01065036  0.50266546  0.01331582  1.0

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