CeRe2NiC

High-Entropy Materials HEA

MP-ID: mp-3249431 · Space group: Cmcm (#63)

Materials Project API

Basic Information

Formula

CeRe2NiC

MP-ID

mp-3249431

Elements

Sites

Density

12.5373

g/cm³

Volume

154.50

Å³

Cell a

5.5925

Cell b

5.5925

Cell c

7.7146

α Angle

90.00

β Angle

90.00

γ Angle

140.19

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
16.86	5.2584	33.4	(1,-1,0)
20.44	4.3450	6.1	(1,-1,1)
23.06	3.8573	2.6	(0,0,2)
24.86	3.5809	1.0	(1,0,0)
27.46	3.2481	13.2	(1,0,1)
28.70	3.1102	36.2	(1,-1,2)
34.10	2.6292	3.0	(2,-2,0)
34.17	2.6244	64.8	(1,0,2)
34.78	2.5793	100.0	(2,-1,0)
36.09	2.4886	22.9	(2,-2,1)
36.74	2.4462	8.5	(2,-1,1)
38.99	2.3101	33.4	(1,-1,3)
41.57	2.1725	12.1	(2,-2,2)
42.15	2.1441	4.1	(2,-1,2)
42.15	2.1441	4.1	(1,-2,2)
43.32	2.0888	61.7	(1,0,3)
47.12	1.9287	4.2	(0,0,4)
47.76	1.9042	32.3	(1,1,0)
49.51	1.8412	8.6	(3,-2,0)
49.59	1.8384	10.1	(2,-2,3)
50.09	1.8211	16.4	(2,-1,3)
50.40	1.8107	1.0	(1,-1,4)
51.01	1.7905	4.1	(2,0,0)
52.19	1.7528	8.1	(3,-3,0)

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Energy Properties

Formation Energy/atom

-0.30164

eV/atom

Energy/atom

-31.81980

eV/atom

Energy above Hull

0.0000

eV/atom

Uncorrected Energy

-31.8198

eV/atom

Volume/atom

15.45

Å³

c/a Ratio

1.3795

Electronic Properties

Metallic

Metal

Band Gap

Direct Gap

CBM

N/A

Magnetic Properties

Magnetic

Yes

Total Mag. Moment

0.3796

μB

Mag. Ordering

Mag. Sites

Magnetization/Volume

0.002460

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

0.5589

Ω > 1.1 favors solid solution

Atomic Size Mismatch δr

26.129%

δr < 6.6% favors single-phase solid solution

Electronegativity Diff Δχ

0.4535

smaller = more stable mixing

VEC

6.200

valence electron concentration, affects phase stability

Mix Enthalpy ΔH_mix

-53.656

kJ/mol; negative = exothermic mixing

Entropy Norm

0.9610

SS Former

Phase Tendency

Related Tasks

Related computation task IDs (1)

aaahcwwd

Citation & References

Materials Project Page

https://materialsproject.org/materials/mp-3249431

Reference Citation

The crystal structure and related material properties of CeRe2NiC were obtained from the Materials Project database (MP-ID: mp-3249431, 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_CeRe2NiC
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   5.59253157
_cell_length_b   5.59253111
_cell_length_c   7.71463880
_cell_angle_alpha   90.00000000
_cell_angle_beta   90.00000000
_cell_angle_gamma   140.18574321
_symmetry_Int_Tables_number   1
_chemical_formula_structural   CeRe2NiC
_chemical_formula_sum   'Ce2 Re4 Ni2 C2'
_cell_volume   154.49574721
_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
  Ce  Ce0  1  0.52927627  0.47072373  0.25000000  1.0
  Ce  Ce1  1  0.47072373  0.52927627  0.75000000  1.0
  Re  Re2  1  0.81997046  0.18002954  0.06312262  1.0
  Re  Re3  1  0.18002954  0.81997046  0.93687738  1.0
  Re  Re4  1  0.18002954  0.81997046  0.56312262  1.0
  Re  Re5  1  0.81997046  0.18002954  0.43687738  1.0
  Ni  Ni6  1  0.25023577  0.74976423  0.25000000  1.0
  Ni  Ni7  1  0.74976423  0.25023577  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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