Ca4NdRh2

High-Entropy Materials HEA Traditional Materials TRA

MP-ID: mp-3295121 · Space group: C2/c (#15)

Materials Project API

Basic Information

Formula

Ca4NdRh2

MP-ID

mp-3295121

Elements

Sites

Density

4.2254

g/cm³

Volume

401.14

Å³

Cell a

8.7800

Cell b

8.7800

Cell c

7.4909

α Angle

82.79

β Angle

82.79

γ Angle

44.52

Space Group

C2/c

Point Group

2/m

Crystal System

Monoclinic

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
10.99	8.0507	100.0	(1,1,0)
14.41	6.1477	91.8	(1,0,0)
18.26	4.8596	15.6	(1,0,1)
19.22	4.6184	45.9	(1,0,-1)
21.27	4.1769	9.5	(2,1,0)
22.08	4.0254	1.5	(2,2,0)
23.31	3.8162	52.1	(2,1,1)
25.55	3.4862	1.1	(2,1,-1)
27.42	3.2523	19.0	(1,0,2)
27.80	3.2088	7.0	(1,1,-2)
28.74	3.1066	20.4	(1,0,-2)
29.43	3.0350	22.2	(1,-1,1)
30.47	2.9338	24.1	(2,2,2)
30.49	2.9320	1.1	(2,1,2)
30.85	2.8985	30.6	(3,2,0)
30.91	2.8933	20.7	(0,2,1)
30.91	2.8933	20.7	(2,0,1)
31.74	2.8190	10.3	(2,3,1)
31.74	2.8190	10.3	(3,2,1)
32.09	2.7893	11.8	(2,0,-1)
33.39	2.6836	3.6	(3,3,0)
33.97	2.6394	42.5	(2,1,-2)
34.57	2.5947	16.7	(2,3,-1)
34.57	2.5947	16.7	(3,2,-1)

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Energy Properties

Formation Energy/atom

-0.41078

eV/atom

Energy/atom

-15.53130

eV/atom

Energy above Hull

0.0000

eV/atom

Uncorrected Energy

-15.5313

eV/atom

Volume/atom

28.65

Å³

c/a Ratio

0.8532

Electronic Properties

Metallic

Metal

Band Gap

Direct Gap

CBM

N/A

Magnetic Properties

Magnetic

Total Mag. Moment

0.0545

μB

Mag. Ordering

Mag. Sites

Magnetization/Volume

0.000140

μB/Å³

Elastic Properties

Elastic data not available

Feature Analysis

Composition Overview

Element Composition (atomic fraction)

Composition Info

Major / Matrix Element

Ca · 0.571

Element Family

Alkali-AlkEarth

Solute Fraction

0.429

Interstitial Fraction

0.000

High-Entropy Alloy Features

Composite Radar (normalized)

Element-Class Share

Mix Entropy ΔS/R

0.9557

HEA criterion (>1.0 = high entropy)

Mix Entropy ΔS

7.9457

J/mol·K

Ω Parameter

0.4544

Ω > 1.1 favors solid solution

Atomic Size Mismatch δr

15.611%

δr < 6.6% favors single-phase solid solution

Electronegativity Diff Δχ

0.5676

smaller = more stable mixing

VEC

4.143

valence electron concentration, affects phase stability

Mix Enthalpy ΔH_mix

-25.555

kJ/mol; negative = exothermic mixing

Entropy Norm

0.8699

SS Former

Phase Tendency

Traditional Material Features

ROM Blended-Feature Radar

Rating & Classification

Tier

Score

0.562

Family

Ca-rich Multi-Component

Matrix Element

Ca · 0.571

Related Tasks

Related computation task IDs (1)

aaahfmll

Citation & References

Materials Project Page

https://materialsproject.org/materials/mp-3295121

Reference Citation

The crystal structure and related material properties of Ca4NdRh2 were obtained from the Materials Project database (MP-ID: mp-3295121, 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_Ca4NdRh2
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   8.77999407
_cell_length_b   8.77999491
_cell_length_c   7.49088683
_cell_angle_alpha   82.79238520
_cell_angle_beta   82.79238294
_cell_angle_gamma   44.51762741
_symmetry_Int_Tables_number   1
_chemical_formula_structural   Ca4NdRh2
_chemical_formula_sum   'Ca8 Nd2 Rh4'
_cell_volume   401.13585357
_cell_formula_units_Z   2
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  0.01504406  0.80597073  0.91577652  1.0
  Ca  Ca1  1  0.19402927  0.98495594  0.58422348  1.0
  Ca  Ca2  1  0.98495594  0.19402927  0.08422348  1.0
  Ca  Ca3  1  0.80597073  0.01504406  0.41577652  1.0
  Ca  Ca4  1  0.36393433  0.20262139  0.81940818  1.0
  Ca  Ca5  1  0.79737861  0.63606567  0.68059182  1.0
  Ca  Ca6  1  0.63606567  0.79737861  0.18059182  1.0
  Ca  Ca7  1  0.20262139  0.36393433  0.31940818  1.0
  Nd  Nd8  1  0.56566368  0.43433632  0.75000000  1.0
  Nd  Nd9  1  0.43433632  0.56566368  0.25000000  1.0
  Rh  Rh10  1  0.19263278  0.59655230  0.57507273  1.0
  Rh  Rh11  1  0.40344770  0.80736722  0.92492727  1.0
  Rh  Rh12  1  0.80736722  0.40344770  0.42492727  1.0
  Rh  Rh13  1  0.59655230  0.19263278  0.07507273  1.0

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