Ca2NiRh3

High-Entropy Materials HEA Traditional Materials TRA

MP-ID: mp-3202094 · Space group: R-3m (#166)

Materials Project API

Basic Information

Formula

Ca2NiRh3

MP-ID

mp-3202094

Elements

Sites

Density

7.2881

g/cm³

Volume

101.97

Å³

Cell a

5.3168

Cell b

5.3168

Cell c

5.1744

α Angle

59.09

β Angle

59.09

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
20.56	4.3205	70.4	(1,0,0)
21.33	4.1655	64.8	(0,0,1)
24.01	3.7067	4.3	(1,0,1)
24.01	3.7067	2.2	(1,1,0)
33.72	2.6584	3.3	(1,-1,0)
34.70	2.5852	15.8	(1,1,2)
34.70	2.5852	7.9	(0,1,-1)
39.81	2.2641	100.0	(2,0,1)
40.24	2.2409	88.3	(1,-1,1)
40.24	2.2409	17.7	(1,2,0)
41.09	2.1966	49.8	(1,0,2)
41.82	2.1603	43.8	(2,0,0)
41.82	2.1603	87.5	(2,2,2)
43.45	2.0828	39.1	(0,0,2)
49.16	1.8534	33.5	(2,0,2)
49.16	1.8534	16.8	(2,2,0)
53.13	1.7237	5.6	(2,-1,0)
53.13	1.7237	5.6	(3,2,2)
54.17	1.6933	16.1	(2,2,3)
54.75	1.6765	1.2	(2,-1,1)
55.18	1.6645	3.3	(1,1,3)
55.18	1.6645	1.7	(0,1,-2)
60.94	1.5203	7.1	(2,-1,-1)
60.94	1.5203	1.4	(1,3,0)

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Energy Properties

Formation Energy/atom

-0.39141

eV/atom

Energy/atom

-16.80258

eV/atom

Energy above Hull

0.0000

eV/atom

Uncorrected Energy

-16.8026

eV/atom

Volume/atom

17.00

Å³

c/a Ratio

0.9732

Electronic Properties

Metallic

Metal

Band Gap

Direct Gap

CBM

N/A

Magnetic Properties

Magnetic

Total Mag. Moment

0.4285

μB

Mag. Ordering

Mag. Sites

Magnetization/Volume

0.004200

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

0.5757

Ω > 1.1 favors solid solution

Atomic Size Mismatch δr

20.269%

δr < 6.6% favors single-phase solid solution

Electronegativity Diff Δχ

0.5749

smaller = more stable mixing

VEC

6.833

valence electron concentration, affects phase stability

Mix Enthalpy ΔH_mix

-25.974

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)

aaahaevm

Citation & References

Materials Project Page

https://materialsproject.org/materials/mp-3202094

Reference Citation

The crystal structure and related material properties of Ca2NiRh3 were obtained from the Materials Project database (MP-ID: mp-3202094, 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_Ca2NiRh3
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   5.31676385
_cell_length_b   5.31676336
_cell_length_c   5.17437191
_cell_angle_alpha   59.08543199
_cell_angle_beta   59.08543351
_cell_angle_gamma   60.00000650
_symmetry_Int_Tables_number   1
_chemical_formula_structural   Ca2NiRh3
_chemical_formula_sum   'Ca2 Ni1 Rh3'
_cell_volume   101.97492883
_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  0.50000137  0.50000137  0.49999490  1.0
  Ca  Ca1  1  0.74999863  0.74999863  0.75000510  1.0
  Ni  Ni2  1  0.12500000  0.12500000  0.62500000  1.0
  Rh  Rh3  1  0.12500000  0.62500000  0.12500000  1.0
  Rh  Rh4  1  0.12500000  0.12500000  0.12500000  1.0
  Rh  Rh5  1  0.62500000  0.12500000  0.12500000  1.0

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