Ca2PtRh3

High-Entropy Materials HEA Traditional Materials TRA

MP-ID: mp-3202408 · Space group: R-3m (#166)

Materials Project API

Basic Information

Formula

Ca2PtRh3

MP-ID

mp-3202408

Elements

Sites

Density

9.0277

g/cm³

Volume

107.41

Å³

Cell a

5.3172

Cell b

5.3172

Cell c

5.3544

α Angle

60.23

β Angle

60.23

γ Angle

60.00

Space Group

R-3m

Point Group

-3m

Crystal System

Trigonal

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
20.24	4.3870	4.7	(0,0,1)
20.43	4.3464	100.0	(1,1,1)
20.43	4.3464	50.0	(1,0,0)
23.58	3.7728	13.6	(1,1,0)
33.71	2.6586	22.5	(2,1,1)
39.43	2.2852	64.8	(1,0,2)
39.64	2.2737	84.0	(2,1,2)
39.64	2.2737	42.0	(1,-1,-1)
39.74	2.2680	16.7	(2,0,1)
41.15	2.1935	38.3	(0,0,2)
41.55	2.1732	37.7	(2,2,2)
41.55	2.1732	75.5	(2,0,0)
48.24	1.8864	51.8	(2,2,0)
52.58	1.7406	8.7	(1,1,3)
52.58	1.7406	4.4	(1,0,-2)
53.08	1.7254	8.3	(2,3,2)
53.08	1.7254	16.6	(3,2,2)
54.21	1.6919	2.0	(2,1,3)
54.54	1.6826	2.6	(3,2,1)
59.69	1.5492	2.8	(1,0,3)
59.69	1.5492	1.4	(1,1,-2)
60.30	1.5349	2.7	(0,3,1)
60.30	1.5349	1.4	(3,0,1)
63.63	1.4623	1.3	(0,0,3)

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Energy Properties

Formation Energy/atom

-0.62431

eV/atom

Energy/atom

-23.61980

eV/atom

Energy above Hull

0.0000

eV/atom

Uncorrected Energy

-23.6198

eV/atom

Volume/atom

17.90

Å³

c/a Ratio

1.0070

Electronic Properties

Metallic

Metal

Band Gap

Direct Gap

CBM

N/A

Magnetic Properties

Magnetic

Total Mag. Moment

0.0027

μB

Mag. Ordering

Mag. Sites

Magnetization/Volume

0.000020

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

0.000

High-Entropy Alloy Features

Composite Radar (normalized)

Element-Class Share

Mix Entropy ΔS/R

1.0114

HEA criterion (>1.0 = high entropy)

Mix Entropy ΔS

8.4088

J/mol·K

Ω Parameter

0.4028

Ω > 1.1 favors solid solution

Atomic Size Mismatch δr

18.714%

δr < 6.6% favors single-phase solid solution

Electronegativity Diff Δχ

0.6034

smaller = more stable mixing

VEC

6.833

valence electron concentration, affects phase stability

Mix Enthalpy ΔH_mix

-38.206

kJ/mol; negative = exothermic mixing

Entropy Norm

0.9206

SS Former

Phase Tendency

Traditional Material Features

ROM Blended-Feature Radar

Rating & Classification

Tier

Score

0.518

Family

Rh-rich Multi-Component

Matrix Element

Rh · 0.500

Related Tasks

Related computation task IDs (1)

aaahafho

Citation & References

Materials Project Page

https://materialsproject.org/materials/mp-3202408

Reference Citation

The crystal structure and related material properties of Ca2PtRh3 were obtained from the Materials Project database (MP-ID: mp-3202408, 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_Ca2PtRh3
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   5.31716405
_cell_length_b   5.31716480
_cell_length_c   5.35438410
_cell_angle_alpha   60.22967276
_cell_angle_beta   60.22966789
_cell_angle_gamma   59.99999538
_symmetry_Int_Tables_number   1
_chemical_formula_structural   Ca2PtRh3
_chemical_formula_sum   'Ca2 Pt1 Rh3'
_cell_volume   107.41220636
_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  0.00080324  0.00080324  0.99759029  1.0
  Ca  Ca1  1  0.24919676  0.24919676  0.25240971  1.0
  Pt  Pt2  1  0.62500000  0.62500000  0.12500000  1.0
  Rh  Rh3  1  0.12500000  0.62500000  0.62500000  1.0
  Rh  Rh4  1  0.62500000  0.62500000  0.62500000  1.0
  Rh  Rh5  1  0.62500000  0.12500000  0.62500000  1.0

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