CaNd(NiRh)2

High-Entropy Materials HEA

MP-ID: mp-3246656 · Space group: Imm2 (#44)

Materials Project API

Basic Information

Formula

CaNd(NiRh)2

MP-ID

mp-3246656

Elements

Sites

Density

8.4168

g/cm³

Volume

100.13

Å³

Cell a

5.3896

Cell b

5.2037

Cell c

5.2037

α Angle

58.48

β Angle

58.81

γ Angle

58.81

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
20.47	4.3378	20.7	(1,0,0)
21.29	4.1734	43.0	(0,1,0)
24.06	3.6981	29.0	(1,1,0)
24.36	3.6545	24.2	(0,1,1)
33.25	2.6948	7.0	(2,1,1)
34.50	2.5994	58.4	(1,0,-1)
34.50	2.5994	19.5	(1,2,1)
35.31	2.5418	37.5	(0,1,-1)
39.82	2.2639	93.0	(2,1,0)
39.82	2.2639	93.0	(2,2,1)
40.64	2.2200	53.8	(1,-1,-1)
41.08	2.1971	82.5	(0,2,1)
41.16	2.1930	100.0	(1,1,-1)
41.64	2.1689	82.3	(2,0,0)
43.36	2.0867	76.2	(0,2,0)
49.28	1.8490	9.5	(2,2,0)
49.91	1.8273	4.6	(0,2,2)
52.45	1.7446	1.9	(3,1,1)
53.84	1.7028	3.9	(2,0,-1)
53.84	1.7028	3.9	(2,3,2)
54.15	1.6939	3.4	(3,2,1)
54.91	1.6721	2.5	(1,0,-2)
55.68	1.6508	3.3	(0,2,-1)
55.71	1.6499	4.9	(2,1,-1)

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Energy Properties

Formation Energy/atom

-0.44497

eV/atom

Energy/atom

-18.56033

eV/atom

Energy above Hull

0.0000

eV/atom

Uncorrected Energy

-18.5603

eV/atom

Volume/atom

16.69

Å³

c/a Ratio

0.9655

Electronic Properties

Metallic

Metal

Band Gap

Direct Gap

CBM

N/A

Magnetic Properties

Magnetic

Yes

Total Mag. Moment

0.0962

μB

Mag. Ordering

Mag. Sites

Magnetization/Volume

0.000960

μB/Å³

Elastic Properties

Elastic data not available

Feature Analysis

Composition Overview

Element Composition (atomic fraction)

Composition Info

Major / Matrix Element

Ni · 0.333

Element Family

3d-TM

Solute Fraction

0.667

Interstitial Fraction

0.000

High-Entropy Alloy Features

Composite Radar (normalized)

Element-Class Share

Mix Entropy ΔS/R

1.3297

HEA criterion (>1.0 = high entropy)

Mix Entropy ΔS

11.0548

J/mol·K

Ω Parameter

0.6035

Ω > 1.1 favors solid solution

Atomic Size Mismatch δr

19.853%

δr < 6.6% favors single-phase solid solution

Electronegativity Diff Δχ

0.5079

smaller = more stable mixing

VEC

7.167

valence electron concentration, affects phase stability

Mix Enthalpy ΔH_mix

-31.574

kJ/mol; negative = exothermic mixing

Entropy Norm

0.9591

SS Former

Phase Tendency

Related Tasks

Related computation task IDs (1)

aaahcstk

Citation & References

Materials Project Page

https://materialsproject.org/materials/mp-3246656

Reference Citation

The crystal structure and related material properties of CaNd(NiRh)2 were obtained from the Materials Project database (MP-ID: mp-3246656, 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_CaNd(NiRh)2
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   5.38957030
_cell_length_b   5.20364846
_cell_length_c   5.20364852
_cell_angle_alpha   58.47934076
_cell_angle_beta   58.81088905
_cell_angle_gamma   58.81089173
_symmetry_Int_Tables_number   1
_chemical_formula_structural   CaNd(NiRh)2
_chemical_formula_sum   'Ca1 Nd1 Ni2 Rh2'
_cell_volume   100.12732923
_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  0.75308616  0.74691384  0.74691384  1.0
  Nd  Nd1  1  0.49855877  0.50144123  0.50144123  1.0
  Ni  Ni2  1  0.12438184  0.12520077  0.62603454  1.0
  Ni  Ni3  1  0.12438184  0.62603454  0.12520077  1.0
  Rh  Rh4  1  0.12462342  0.12520480  0.12520480  1.0
  Rh  Rh5  1  0.62496697  0.12520480  0.12520480  1.0

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