CaLa(NiRh)2

High-Entropy Materials HEA

MP-ID: mp-3252511 · Space group: Imm2 (#44)

Materials Project API

Basic Information

Formula

CaLa(NiRh)2

MP-ID

mp-3252511

Elements

Sites

Density

8.2303

g/cm³

Volume

101.32

Å³

Cell a

5.4224

Cell b

5.2268

Cell c

5.2268

α Angle

58.20

β Angle

58.75

γ Angle

58.75

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
20.35	4.3635	10.0	(1,1,1)
20.35	4.3635	10.0	(1,0,0)
21.25	4.1814	23.4	(0,1,0)
21.25	4.1814	23.4	(0,0,1)
23.99	3.7089	13.9	(1,0,1)
23.99	3.7089	13.9	(1,1,0)
24.22	3.6751	25.5	(0,1,1)
33.04	2.7112	6.7	(2,1,1)
34.35	2.6106	59.6	(1,2,1)
34.35	2.6106	19.9	(1,0,-1)
35.31	2.5422	38.8	(0,1,-1)
39.62	2.2749	100.0	(2,0,1)
39.62	2.2749	100.0	(2,2,1)
40.40	2.2327	57.7	(1,2,2)
40.89	2.2072	43.7	(0,2,1)
40.89	2.2072	43.7	(0,1,2)
41.09	2.1966	26.1	(1,-1,1)
41.09	2.1966	52.1	(1,2,0)
41.09	2.1966	26.1	(1,1,-1)
41.38	2.1817	44.8	(2,2,2)
41.38	2.1817	44.8	(2,0,0)
43.28	2.0907	42.0	(0,2,0)
43.28	2.0907	42.0	(0,0,2)
49.13	1.8545	5.8	(2,0,2)

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Energy Properties

Formation Energy/atom

-0.45020

eV/atom

Energy/atom

-18.62003

eV/atom

Energy above Hull

0.0000

eV/atom

Uncorrected Energy

-18.6200

eV/atom

Volume/atom

16.89

Å³

c/a Ratio

0.9639

Electronic Properties

Metallic

Metal

Band Gap

Direct Gap

CBM

N/A

Magnetic Properties

Magnetic

Total Mag. Moment

0.0430

μB

Mag. Ordering

Mag. Sites

Magnetization/Volume

0.000420

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

0.6040

Ω > 1.1 favors solid solution

Atomic Size Mismatch δr

21.048%

δr < 6.6% favors single-phase solid solution

Electronegativity Diff Δχ

0.5161

smaller = more stable mixing

VEC

7.167

valence electron concentration, affects phase stability

Mix Enthalpy ΔH_mix

-31.233

kJ/mol; negative = exothermic mixing

Entropy Norm

0.9591

SS Former

Phase Tendency

Related Tasks

Related computation task IDs (1)

aaahdbkp

Citation & References

Materials Project Page

https://materialsproject.org/materials/mp-3252511

Reference Citation

The crystal structure and related material properties of CaLa(NiRh)2 were obtained from the Materials Project database (MP-ID: mp-3252511, 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_CaLa(NiRh)2
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   5.42237853
_cell_length_b   5.22680475
_cell_length_c   5.22680405
_cell_angle_alpha   58.20492806
_cell_angle_beta   58.75430548
_cell_angle_gamma   58.75432292
_symmetry_Int_Tables_number   1
_chemical_formula_structural   CaLa(NiRh)2
_chemical_formula_sum   'Ca1 La1 Ni2 Rh2'
_cell_volume   101.31955207
_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  0.75325930  0.74674070  0.74674070  1.0
  La  La1  1  0.49749783  0.50250217  0.50250217  1.0
  Ni  Ni2  1  0.12433643  0.12484044  0.62648769  1.0
  Ni  Ni3  1  0.12433643  0.62648769  0.12484044  1.0
  Rh  Rh4  1  0.12489048  0.12471500  0.12471500  1.0
  Rh  Rh5  1  0.62568052  0.12471500  0.12471500  1.0

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