CaNd(Ge2Rh3)2

High-Entropy Materials HEA

MP-ID: mp-3249898 · Space group: Imm2 (#44)

Materials Project API

Basic Information

Formula

CaNd(Ge2Rh3)2

MP-ID

mp-3249898

Elements

Sites

Density

8.8623

g/cm³

Volume

204.67

Å³

Cell a

6.7544

Cell b

6.7544

Cell c

6.7544

α Angle

130.44

β Angle

113.78

γ Angle

87.03

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
15.03	5.8943	6.2	(1,0,0)
15.03	5.8943	6.2	(0,1,-1)
18.10	4.9023	25.6	(1,0,-1)
18.11	4.8983	14.1	(1,1,-1)
19.76	4.4922	3.3	(0,0,1)
19.76	4.4922	3.3	(1,-1,0)
24.12	3.6897	3.0	(1,-1,1)
26.93	3.3107	5.0	(1,1,-2)
26.93	3.3107	1.7	(0,2,-1)
29.92	2.9862	2.9	(2,1,-1)
30.32	2.9480	29.6	(1,0,1)
30.33	2.9472	10.5	(2,0,0)
31.60	2.8311	4.9	(1,-1,-1)
31.63	2.8288	14.1	(2,1,-2)
35.17	2.5520	10.8	(1,0,-2)
36.66	2.4511	61.5	(2,0,-2)
36.69	2.4492	32.7	(2,2,-2)
39.96	2.2561	9.1	(1,-1,2)
40.15	2.2461	19.9	(0,0,2)
40.15	2.2461	19.9	(2,-2,0)
40.17	2.2450	100.0	(2,1,0)
42.02	2.1503	4.2	(3,1,-2)
42.02	2.1503	1.4	(1,3,-2)
44.08	2.0545	1.9	(2,1,-3)

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Energy Properties

Formation Energy/atom

-0.84015

eV/atom

Energy/atom

-20.57028

eV/atom

Energy above Hull

0.0000

eV/atom

Uncorrected Energy

-20.5703

eV/atom

Volume/atom

17.06

Å³

c/a Ratio

1.0000

Electronic Properties

Metallic

Metal

Band Gap

Direct Gap

CBM

N/A

Magnetic Properties

Magnetic

Total Mag. Moment

0.0000

μB

Mag. Ordering

Mag. Sites

Magnetization/Volume

0.000000

μB/Å³

Elastic Properties

Elastic data not available

Feature Analysis

Composition Overview

Element Composition (atomic fraction)

Composition Info

Major / Matrix Element

Rh · 0.500

Element Family

4d-TM

Solute Fraction

0.500

Interstitial Fraction

0.000

High-Entropy Alloy Features

Composite Radar (normalized)

Element-Class Share

Mix Entropy ΔS/R

1.1269

HEA criterion (>1.0 = high entropy)

Mix Entropy ΔS

9.3693

J/mol·K

Ω Parameter

0.8709

Ω > 1.1 favors solid solution

Atomic Size Mismatch δr

16.420%

δr < 6.6% favors single-phase solid solution

Electronegativity Diff Δχ

0.4290

smaller = more stable mixing

VEC

6.250

valence electron concentration, affects phase stability

Mix Enthalpy ΔH_mix

-18.539

kJ/mol; negative = exothermic mixing

Entropy Norm

0.8129

SS Former

Phase Tendency

Related Tasks

Related computation task IDs (1)

aaahcxoc

Citation & References

Materials Project Page

https://materialsproject.org/materials/mp-3249898

Reference Citation

The crystal structure and related material properties of CaNd(Ge2Rh3)2 were obtained from the Materials Project database (MP-ID: mp-3249898, 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

Loading 3D structure…

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Raw CIF Data

# generated using pymatgen
data_CaNd(Ge2Rh3)2
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   6.75443890
_cell_length_b   6.75443779
_cell_length_c   6.75443893
_cell_angle_alpha   130.43883672
_cell_angle_beta   113.77778792
_cell_angle_gamma   87.02922477
_symmetry_Int_Tables_number   1
_chemical_formula_structural   CaNd(Ge2Rh3)2
_chemical_formula_sum   'Ca1 Nd1 Ge4 Rh6'
_cell_volume   204.66865643
_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  0.75000000  0.03424797  0.28424797  1.0
  Nd  Nd1  1  0.25000000  0.96006314  0.71006314  1.0
  Ge  Ge2  1  0.58550982  0.37787377  0.79236395  1.0
  Ge  Ge3  1  0.91449018  0.70685213  0.79236395  1.0
  Ge  Ge4  1  0.42356583  0.62823500  0.20466917  1.0
  Ge  Ge5  1  0.07643417  0.28110234  0.20466917  1.0
  Rh  Rh6  1  0.22072195  0.50163260  0.72170743  1.0
  Rh  Rh7  1  0.77992516  0.50163260  0.28091165  1.0
  Rh  Rh8  1  0.49393560  0.50319424  0.49712985  1.0
  Rh  Rh9  1  0.00606440  0.50319424  0.00925964  1.0
  Rh  Rh10  1  0.72007484  0.00098549  0.72170743  1.0
  Rh  Rh11  1  0.27927805  0.00098549  0.28091165  1.0

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