NdRe2NiC

High-Entropy Materials HEA

MP-ID: mp-3252070 · Space group: Cmcm (#63)

Materials Project API

Basic Information

Formula

NdRe2NiC

MP-ID

mp-3252070

Elements

Sites

Density

12.4310

g/cm³

Volume

156.92

Å³

Cell a

5.6158

Cell b

5.6158

Cell c

7.6342

α Angle

90.00

β Angle

90.00

γ Angle

139.33

Space Group

Cmcm

Point Group

mmm

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
16.84	5.2658	53.0	(1,-1,0)
20.49	4.3346	9.8	(1,-1,1)
23.30	3.8171	3.2	(0,0,2)
27.02	3.3004	12.4	(0,1,1)
27.02	3.3004	12.4	(1,0,1)
28.89	3.0905	59.2	(1,-1,2)
33.93	2.6419	55.7	(0,1,2)
33.93	2.6419	55.7	(1,0,2)
34.05	2.6329	5.1	(2,-2,0)
34.36	2.6102	82.0	(1,-2,0)
34.36	2.6102	82.0	(2,-1,0)
36.09	2.4890	43.6	(2,-2,1)
36.38	2.4698	7.9	(1,-2,1)
36.38	2.4698	7.9	(2,-1,1)
39.32	2.2912	53.6	(1,-1,3)
41.67	2.1673	18.7	(2,-2,2)
41.93	2.1546	6.9	(1,-2,2)
41.93	2.1546	6.9	(2,-1,2)
43.30	2.0894	100.0	(1,0,3)
46.53	1.9518	57.7	(1,1,0)
47.65	1.9086	6.5	(0,0,4)
49.15	1.8537	6.9	(2,-3,0)
49.15	1.8537	6.9	(3,-2,0)
49.83	1.8301	3.4	(0,2,0)

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Energy Properties

Formation Energy/atom

-0.30368

eV/atom

Energy/atom

-31.53732

eV/atom

Energy above Hull

0.0000

eV/atom

Uncorrected Energy

-31.5373

eV/atom

Volume/atom

15.69

Å³

c/a Ratio

1.3594

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

Re · 0.400

Element Family

5d-TM

Solute Fraction

0.600

Interstitial Fraction

0.200

High-Entropy Alloy Features

Composite Radar (normalized)

Element-Class Share

Mix Entropy ΔS/R

1.3322

HEA criterion (>1.0 = high entropy)

Mix Entropy ΔS

11.0757

J/mol·K

Ω Parameter

0.5683

Ω > 1.1 favors solid solution

Atomic Size Mismatch δr

26.129%

δr < 6.6% favors single-phase solid solution

Electronegativity Diff Δχ

0.4468

smaller = more stable mixing

VEC

6.200

valence electron concentration, affects phase stability

Mix Enthalpy ΔH_mix

-53.661

kJ/mol; negative = exothermic mixing

Entropy Norm

0.9610

SS Former

Phase Tendency

Related Tasks

Related computation task IDs (1)

aaahdatq

Citation & References

Materials Project Page

https://materialsproject.org/materials/mp-3252070

Reference Citation

The crystal structure and related material properties of NdRe2NiC were obtained from the Materials Project database (MP-ID: mp-3252070, 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_NdRe2NiC
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   5.61582621
_cell_length_b   5.61582783
_cell_length_c   7.63419447
_cell_angle_alpha   90.00000000
_cell_angle_beta   90.00000000
_cell_angle_gamma   139.32556461
_symmetry_Int_Tables_number   1
_chemical_formula_structural   NdRe2NiC
_chemical_formula_sum   'Nd2 Re4 Ni2 C2'
_cell_volume   156.92004090
_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
  Nd  Nd0  1  0.53131407  0.46868593  0.25000000  1.0
  Nd  Nd1  1  0.46868593  0.53131407  0.75000000  1.0
  Re  Re2  1  0.81957224  0.18042776  0.06398199  1.0
  Re  Re3  1  0.18042776  0.81957224  0.93601801  1.0
  Re  Re4  1  0.18042776  0.81957224  0.56398199  1.0
  Re  Re5  1  0.81957224  0.18042776  0.43601801  1.0
  Ni  Ni6  1  0.25515797  0.74484203  0.25000000  1.0
  Ni  Ni7  1  0.74484203  0.25515797  0.75000000  1.0
  C  C8  1  0.00000000  0.00000000  0.00000000  1.0
  C  C9  1  0.00000000  0.00000000  0.50000000  1.0

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