Ca2Pt3Rh

High-Entropy Materials HEA Traditional Materials TRA

MP-ID: mp-3201838 · Space group: R-3m (#166)

Materials Project API

Basic Information

Formula

Ca2Pt3Rh

MP-ID

mp-3201838

Elements

Sites

Density

11.5452

g/cm³

Volume

110.51

Å³

Cell a

5.3978

Cell b

5.3978

Cell c

5.3751

α Angle

59.86

β Angle

59.86

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
20.16	4.4042	73.8	(1,0,0)
20.28	4.3795	69.9	(0,0,1)
23.36	3.8087	6.6	(1,1,0)
33.34	2.6875	11.0	(1,0,-1)
39.15	2.3012	68.6	(2,2,1)
39.21	2.2976	62.2	(2,1,0)
39.33	2.2906	30.5	(1,1,-1)
40.99	2.2021	100.0	(2,0,0)
41.23	2.1898	33.0	(0,0,2)
47.76	1.9044	33.6	(2,2,0)
47.76	1.9044	16.8	(0,2,2)
52.24	1.7511	12.4	(3,1,1)
52.39	1.7464	6.2	(0,2,-1)
52.39	1.7464	12.4	(2,0,-1)
52.54	1.7418	6.0	(1,0,-2)
53.72	1.7062	1.3	(2,-1,1)
53.92	1.7005	1.5	(2,1,-1)
59.40	1.5560	4.1	(3,1,0)
63.35	1.4681	14.9	(3,0,0)
63.44	1.4662	14.7	(3,2,0)
63.58	1.4635	16.8	(2,2,-1)
63.75	1.4598	5.5	(0,0,3)
69.68	1.3494	26.1	(4,2,2)
70.02	1.3438	8.6	(0,2,-2)

Get direct link

Energy Properties

Formation Energy/atom

-0.92303

eV/atom

Energy/atom

-33.03569

eV/atom

Energy above Hull

0.0000

eV/atom

Uncorrected Energy

-33.0357

eV/atom

Volume/atom

18.42

Å³

c/a Ratio

0.9958

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

Pt · 0.500

Element Family

5d-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

0.2851

Ω > 1.1 favors solid solution

Atomic Size Mismatch δr

17.769%

δr < 6.6% favors single-phase solid solution

Electronegativity Diff Δχ

0.6034

smaller = more stable mixing

VEC

7.167

valence electron concentration, affects phase stability

Mix Enthalpy ΔH_mix

-52.064

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

Pt-rich Multi-Component

Matrix Element

Pt · 0.500

Related Tasks

Related computation task IDs (1)

aaahaelq

Citation & References

Materials Project Page

https://materialsproject.org/materials/mp-3201838

Reference Citation

The crystal structure and related material properties of Ca2Pt3Rh were obtained from the Materials Project database (MP-ID: mp-3201838, 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…

Style: Ball & Stick | Drag to rotate · Scroll to zoom · Right-click to pan

Raw CIF Data

# generated using pymatgen
data_Ca2Pt3Rh
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   5.39776296
_cell_length_b   5.39776301
_cell_length_c   5.37514040
_cell_angle_alpha   59.86068319
_cell_angle_beta   59.86067910
_cell_angle_gamma   59.99999972
_symmetry_Int_Tables_number   1
_chemical_formula_structural   Ca2Pt3Rh
_chemical_formula_sum   'Ca2 Pt3 Rh1'
_cell_volume   110.50569991
_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  0.49942665  0.49942665  0.50172105  1.0
  Ca  Ca1  1  0.75057335  0.75057335  0.74827895  1.0
  Pt  Pt2  1  0.12500000  0.62500000  0.12500000  1.0
  Pt  Pt3  1  0.12500000  0.12500000  0.12500000  1.0
  Pt  Pt4  1  0.62500000  0.12500000  0.12500000  1.0
  Rh  Rh5  1  0.12500000  0.12500000  0.62500000  1.0

Get direct link