Nd2NiGe2Rh3

High-Entropy Materials HEA

MP-ID: mp-3252156 · Space group: Amm2 (#38)

Materials Project API

Basic Information

Formula

Nd2NiGe2Rh3

MP-ID

mp-3252156

Elements

Sites

Density

8.9489

g/cm³

Volume

148.66

Å³

Cell a

9.0699

Cell b

9.0699

Cell c

4.0961

α Angle

90.00

β Angle

90.00

γ Angle

153.82

Space Group

Amm2

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
10.01	8.8342	7.5	(1,-1,0)
20.10	4.4171	1.6	(2,-2,0)
23.95	3.7161	4.4	(1,-1,1)
26.45	3.3695	1.3	(1,-2,0)
26.45	3.3695	1.3	(2,-1,0)
29.75	3.0035	16.0	(2,-2,1)
30.35	2.9447	17.1	(3,-3,0)
31.25	2.8624	14.0	(1,0,1)
33.45	2.6790	32.8	(2,-3,0)
33.45	2.6790	32.8	(3,-2,0)
34.47	2.6022	100.0	(1,-2,1)
34.47	2.6022	100.0	(2,-1,1)
37.62	2.3910	31.1	(3,-3,1)
40.22	2.2421	8.8	(3,-2,1)
40.86	2.2086	1.2	(4,-4,0)
42.01	2.1506	1.8	(3,-4,0)
42.01	2.1506	1.8	(4,-3,0)
44.09	2.0542	50.0	(1,1,0)
44.22	2.0481	49.5	(0,0,2)
46.73	1.9440	35.4	(4,-4,1)
47.77	1.9041	7.9	(3,-4,1)
47.77	1.9041	7.9	(4,-3,1)
51.60	1.7713	9.4	(4,-5,0)
51.60	1.7713	9.4	(5,-4,0)

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Energy Properties

Formation Energy/atom

-0.85260

eV/atom

Energy/atom

-22.22390

eV/atom

Energy above Hull

0.0000

eV/atom

Uncorrected Energy

-22.2239

eV/atom

Volume/atom

18.58

Å³

c/a Ratio

0.4516

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 · 0.375

Element Family

4d-TM

Solute Fraction

0.625

Interstitial Fraction

0.000

High-Entropy Alloy Features

Composite Radar (normalized)

Element-Class Share

Mix Entropy ΔS/R

1.3209

HEA criterion (>1.0 = high entropy)

Mix Entropy ΔS

10.9819

J/mol·K

Ω Parameter

0.6445

Ω > 1.1 favors solid solution

Atomic Size Mismatch δr

17.063%

δr < 6.6% favors single-phase solid solution

Electronegativity Diff Δχ

0.4486

smaller = more stable mixing

VEC

6.375

valence electron concentration, affects phase stability

Mix Enthalpy ΔH_mix

-28.659

kJ/mol; negative = exothermic mixing

Entropy Norm

0.9528

SS Former

Phase Tendency

Related Tasks

Related computation task IDs (1)

aaahdawy

Citation & References

Materials Project Page

https://materialsproject.org/materials/mp-3252156

Reference Citation

The crystal structure and related material properties of Nd2NiGe2Rh3 were obtained from the Materials Project database (MP-ID: mp-3252156, 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_Nd2NiGe2Rh3
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   9.06986723
_cell_length_b   9.06986818
_cell_length_c   4.09612482
_cell_angle_alpha   90.00000000
_cell_angle_beta   90.00000000
_cell_angle_gamma   153.81995110
_symmetry_Int_Tables_number   1
_chemical_formula_structural   Nd2NiGe2Rh3
_chemical_formula_sum   'Nd2 Ni1 Ge2 Rh3'
_cell_volume   148.66340774
_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
  Nd  Nd0  1  0.09813754  0.90186246  0.75000000  1.0
  Nd  Nd1  1  0.90218005  0.09781995  0.25000000  1.0
  Ni  Ni2  1  0.54023632  0.45976368  0.25000000  1.0
  Ge  Ge3  1  0.32507813  0.67492187  0.75000000  1.0
  Ge  Ge4  1  0.67247673  0.32752327  0.25000000  1.0
  Rh  Rh5  1  0.46422990  0.53577010  0.75000000  1.0
  Rh  Rh6  1  0.24810429  0.75189571  0.25000000  1.0
  Rh  Rh7  1  0.74955704  0.25044296  0.75000000  1.0

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