Ca2Ni3Rh

High-Entropy Materials HEA Traditional Materials TRA

MP-ID: mp-3202765 · Space group: R-3m (#166)

Materials Project API

Basic Information

Formula

Ca2Ni3Rh

MP-ID

mp-3202765

Elements

Sites

Density

6.3328

g/cm³

Volume

94.17

Å³

Cell a

5.0639

Cell b

5.0639

Cell c

5.1507

α Angle

60.56

β Angle

60.56

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
20.95	4.2406	2.2	(0,0,1)
21.43	4.1460	29.6	(0,1,0)
21.43	4.1460	59.2	(1,1,1)
24.66	3.6105	8.6	(1,1,0)
34.85	2.5746	4.1	(1,0,-1)
35.45	2.5319	31.1	(1,-1,0)
41.01	2.2008	70.3	(1,0,2)
41.54	2.1739	89.4	(1,-1,1)
41.54	2.1739	44.7	(2,1,2)
41.80	2.1609	27.6	(2,0,1)
42.64	2.1203	35.4	(0,0,2)
43.66	2.0730	100.0	(2,0,0)
50.56	1.8053	33.8	(2,2,0)
54.67	1.6789	7.3	(1,0,-2)
55.94	1.6437	8.9	(2,-1,0)
55.94	1.6437	4.4	(3,2,2)
56.62	1.6256	1.7	(2,1,-1)
62.09	1.4950	5.6	(1,0,3)
63.66	1.4618	1.7	(0,3,1)
63.66	1.4618	3.5	(3,0,1)
66.10	1.4135	2.0	(0,0,3)
66.86	1.3993	5.6	(2,0,3)
67.43	1.3888	14.8	(2,-1,2)
67.43	1.3888	14.8	(3,1,3)

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Energy Properties

Formation Energy/atom

-0.23539

eV/atom

Energy/atom

-12.59505

eV/atom

Energy above Hull

0.0000

eV/atom

Uncorrected Energy

-12.5951

eV/atom

Volume/atom

15.70

Å³

c/a Ratio

1.0172

Electronic Properties

Metallic

Metal

Band Gap

Direct Gap

CBM

N/A

Magnetic Properties

Magnetic

Yes

Total Mag. Moment

0.5469

μB

Mag. Ordering

Mag. Sites

Magnetization/Volume

0.005810

μB/Å³

Elastic Properties

Elastic data not available

Feature Analysis

Composition Overview

Element Composition (atomic fraction)

Composition Info

Major / Matrix Element

Ni · 0.500

Element Family

3d-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

0.5772

Ω > 1.1 favors solid solution

Atomic Size Mismatch δr

22.281%

δr < 6.6% favors single-phase solid solution

Electronegativity Diff Δχ

0.4904

smaller = more stable mixing

VEC

7.167

valence electron concentration, affects phase stability

Mix Enthalpy ΔH_mix

-23.434

kJ/mol; negative = exothermic mixing

Entropy Norm

0.9206

SS Former

Phase Tendency

Traditional Material Features

ROM Blended-Feature Radar

Rating & Classification

Tier

Score

0.683

Family

Ni-based Alloy

Matrix Element

Ni · 0.500

Related Tasks

Related computation task IDs (1)

aaahafvh

Citation & References

Materials Project Page

https://materialsproject.org/materials/mp-3202765

Reference Citation

The crystal structure and related material properties of Ca2Ni3Rh were obtained from the Materials Project database (MP-ID: mp-3202765, 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_Ca2Ni3Rh
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   5.06386199
_cell_length_b   5.06386235
_cell_length_c   5.15071088
_cell_angle_alpha   60.55622380
_cell_angle_beta   60.55622198
_cell_angle_gamma   60.00000449
_symmetry_Int_Tables_number   1
_chemical_formula_structural   Ca2Ni3Rh
_chemical_formula_sum   'Ca2 Ni3 Rh1'
_cell_volume   94.17084782
_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  0.50035687  0.50035687  0.49892940  1.0
  Ca  Ca1  1  0.74964313  0.74964313  0.75107060  1.0
  Ni  Ni2  1  0.12500000  0.62500000  0.12500000  1.0
  Ni  Ni3  1  0.12500000  0.12500000  0.12500000  1.0
  Ni  Ni4  1  0.62500000  0.12500000  0.12500000  1.0
  Rh  Rh5  1  0.12500000  0.12500000  0.62500000  1.0

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