Ca(Nd4Rh3)2

High-Entropy Materials HEA Traditional Materials TRA

MP-ID: mp-3292061 · Space group: R-3 (#148)

Materials Project API

Basic Information

Formula

Ca(Nd4Rh3)2

MP-ID

mp-3292061

Elements

Sites

Density

7.9403

g/cm³

Volume

378.82

Å³

Cell a

7.5859

Cell b

7.5859

Cell c

7.5859

α Angle

71.09

β Angle

71.09

γ Angle

71.09

Space Group

R-3

Point Group

-3

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
12.72	6.9584	1.8	(1,0,0)
15.65	5.6617	7.0	(1,1,0)
15.76	5.6225	5.6	(1,1,1)
20.13	4.4102	19.7	(1,0,-1)
24.11	3.6917	1.5	(2,1,1)
25.60	3.4792	5.6	(0,2,0)
25.60	3.4792	2.8	(2,0,0)
25.67	3.4701	4.4	(1,0,2)
25.67	3.4701	9.4	(2,1,0)
28.93	3.0860	29.5	(2,2,1)
31.44	2.8458	57.7	(2,0,-1)
31.61	2.8308	14.9	(2,2,0)
31.83	2.8113	42.8	(2,2,2)
32.79	2.7315	100.0	(2,1,-1)
35.25	2.5462	80.0	(2,-1,-1)
35.50	2.5284	3.9	(3,1,1)
37.76	2.3823	36.5	(3,0,1)
37.76	2.3823	16.2	(3,1,0)
37.96	2.3706	75.6	(3,2,1)
38.83	2.3195	6.4	(0,3,0)
39.20	2.2980	1.8	(3,2,2)
41.15	2.1935	3.5	(2,0,3)
41.15	2.1935	6.9	(3,2,0)
43.03	2.1021	10.4	(2,1,-2)

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Energy Properties

Formation Energy/atom

-0.64664

eV/atom

Energy/atom

-26.45996

eV/atom

Energy above Hull

0.0000

eV/atom

Uncorrected Energy

-26.4600

eV/atom

Volume/atom

25.26

Å³

c/a Ratio

1.0000

Electronic Properties

Metallic

Metal

Band Gap

Direct Gap

CBM

N/A

Magnetic Properties

Magnetic

Total Mag. Moment

0.0029

μB

Mag. Ordering

Mag. Sites

Magnetization/Volume

0.000010

μB/Å³

Elastic Properties

Elastic data not available

Feature Analysis

Composition Overview

Element Composition (atomic fraction)

Composition Info

Major / Matrix Element

Nd · 0.533

Element Family

Lanthanide

Solute Fraction

0.467

Interstitial Fraction

0.000

High-Entropy Alloy Features

Composite Radar (normalized)

Element-Class Share

Mix Entropy ΔS/R

0.8823

HEA criterion (>1.0 = high entropy)

Mix Entropy ΔS

7.3355

J/mol·K

Ω Parameter

0.3506

Ω > 1.1 favors solid solution

Atomic Size Mismatch δr

15.601%

δr < 6.6% favors single-phase solid solution

Electronegativity Diff Δχ

0.5671

smaller = more stable mixing

VEC

5.333

valence electron concentration, affects phase stability

Mix Enthalpy ΔH_mix

-34.750

kJ/mol; negative = exothermic mixing

Entropy Norm

0.8031

SS Former

Phase Tendency

Traditional Material Features

ROM Blended-Feature Radar

Rating & Classification

Tier

Score

0.573

Family

Nd-rich Multi-Component

Matrix Element

Nd · 0.533

Related Tasks

Related computation task IDs (1)

aaahfhxt

Citation & References

Materials Project Page

https://materialsproject.org/materials/mp-3292061

Reference Citation

The crystal structure and related material properties of Ca(Nd4Rh3)2 were obtained from the Materials Project database (MP-ID: mp-3292061, 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_Ca(Nd4Rh3)2
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   7.58589825
_cell_length_b   7.58589871
_cell_length_c   7.58589911
_cell_angle_alpha   71.09374325
_cell_angle_beta   71.09373992
_cell_angle_gamma   71.09374152
_symmetry_Int_Tables_number   1
_chemical_formula_structural   Ca(Nd4Rh3)2
_chemical_formula_sum   'Ca1 Nd8 Rh6'
_cell_volume   378.82492794
_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  0.00000000  0.00000000  0.00000000  1.0
  Nd  Nd1  1  0.79987242  0.79987242  0.79987242  1.0
  Nd  Nd2  1  0.20012758  0.20012758  0.20012758  1.0
  Nd  Nd3  1  0.15731712  0.38985711  0.66857075  1.0
  Nd  Nd4  1  0.66857075  0.15731712  0.38985711  1.0
  Nd  Nd5  1  0.38985711  0.66857075  0.15731712  1.0
  Nd  Nd6  1  0.84268288  0.61014289  0.33142925  1.0
  Nd  Nd7  1  0.33142925  0.84268288  0.61014289  1.0
  Nd  Nd8  1  0.61014289  0.33142925  0.84268288  1.0
  Rh  Rh9  1  0.95229000  0.17281554  0.57976086  1.0
  Rh  Rh10  1  0.57976086  0.95229000  0.17281554  1.0
  Rh  Rh11  1  0.17281554  0.57976086  0.95229000  1.0
  Rh  Rh12  1  0.04771000  0.82718446  0.42023914  1.0
  Rh  Rh13  1  0.42023914  0.04771000  0.82718446  1.0
  Rh  Rh14  1  0.82718446  0.42023914  0.04771000  1.0

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