Ce2ReC2

High-Entropy Materials HEA Traditional Materials TRA

MP-ID: mp-985704 · Space group: Pnma (#62)

Materials Project API

Basic Information

Formula

Ce2ReC2

MP-ID

mp-985704

Elements

Sites

Density

9.3585

g/cm³

Volume

348.10

Å³

Cell a

5.2994

Cell b

6.5677

Cell c

10.0016

α Angle

90.00

β Angle

90.00

γ Angle

90.00

Space Group

Pnma

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
17.74	5.0008	3.4	(0,0,2)
18.95	4.6827	6.1	(1,0,1)
22.34	3.9787	14.9	(0,1,2)
27.15	3.2839	11.3	(0,2,0)
28.04	3.1818	3.6	(1,1,2)
30.06	2.9728	10.7	(0,1,3)
31.71	2.8219	62.4	(1,0,3)
32.06	2.7914	15.2	(1,2,0)
32.62	2.7449	26.7	(0,2,2)
33.33	2.6886	100.0	(1,2,1)
33.83	2.6497	67.6	(2,0,0)
34.60	2.5927	65.7	(1,1,3)
38.48	2.3395	6.7	(0,2,3)
38.53	2.3368	13.0	(0,1,4)
40.92	2.2054	6.6	(2,1,2)
42.23	2.1402	2.1	(1,2,3)
42.26	2.1386	3.3	(0,3,1)
43.91	2.0621	6.4	(2,2,0)
45.21	2.0055	5.5	(0,3,2)
45.60	1.9894	14.3	(0,2,4)
45.88	1.9780	6.6	(2,1,3)
47.52	1.9135	1.7	(0,1,5)
47.71	1.9064	17.9	(2,2,2)
48.65	1.8714	3.7	(1,0,5)

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Energy Properties

Formation Energy/atom

-0.29148

eV/atom

Energy/atom

-8.84827

eV/atom

Energy above Hull

0.0000

eV/atom

Uncorrected Energy

-27.1949

eV/atom

Volume/atom

17.41

Å³

c/a Ratio

1.8873

Electronic Properties

Metallic

Metal

Band Gap

Direct Gap

CBM

N/A

Magnetic Properties

Magnetic

Yes

Total Mag. Moment

5.8646

μB

Mag. Ordering

Mag. Sites

Magnetization/Volume

0.016850

μB/Å³

Elastic Properties

Elastic data not available

Feature Analysis

Composition Overview

Element Composition (atomic fraction)

Composition Info

Major / Matrix Element

Ce · 0.400

Element Family

Lanthanide

Solute Fraction

0.600

Interstitial Fraction

0.400

High-Entropy Alloy Features

Composite Radar (normalized)

Element-Class Share

Mix Entropy ΔS/R

1.0549

HEA criterion (>1.0 = high entropy)

Mix Entropy ΔS

8.7706

J/mol·K

Ω Parameter

0.2735

Ω > 1.1 favors solid solution

Atomic Size Mismatch δr

36.580%

δr < 6.6% favors single-phase solid solution

Electronegativity Diff Δχ

0.6400

smaller = more stable mixing

VEC

4.200

valence electron concentration, affects phase stability

Mix Enthalpy ΔH_mix

-84.912

kJ/mol; negative = exothermic mixing

Entropy Norm

0.9602

SS Former

Phase Tendency

Traditional Material Features

ROM Blended-Feature Radar

Rating & Classification

Tier

Score

0.468

Family

Ce-rich Multi-Component

Matrix Element

Ce · 0.400

Related Tasks

Related computation task IDs (4)

aaadnmdt aaadtjtm aaaetlbm aaagakac

Citation & References

Materials Project Page

https://materialsproject.org/materials/mp-985704

Reference Citation

The crystal structure and related material properties of Ce2ReC2 were obtained from the Materials Project database (MP-ID: mp-985704, 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_Ce2ReC2
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   5.29934682
_cell_length_b   6.56773778
_cell_length_c   10.00160014
_cell_angle_alpha   90.00000000
_cell_angle_beta   90.00000000
_cell_angle_gamma   90.00000000
_symmetry_Int_Tables_number   1
_chemical_formula_structural   Ce2ReC2
_chemical_formula_sum   'Ce8 Re4 C8'
_cell_volume   348.10289562
_cell_formula_units_Z   4
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  0.25000000  0.97941103  0.77541816  1.0
  Ce  Ce1  1  0.75000000  0.52058897  0.27541816  1.0
  Ce  Ce2  1  0.25000000  0.47941103  0.72458184  1.0
  Ce  Ce3  1  0.75000000  0.02058897  0.22458184  1.0
  Ce  Ce4  1  0.25000000  0.30341642  0.04548060  1.0
  Ce  Ce5  1  0.75000000  0.19658358  0.54548060  1.0
  Ce  Ce6  1  0.25000000  0.80341642  0.45451940  1.0
  Ce  Ce7  1  0.75000000  0.69658358  0.95451940  1.0
  Re  Re8  1  0.25000000  0.76828994  0.13870896  1.0
  Re  Re9  1  0.75000000  0.73171006  0.63870896  1.0
  Re  Re10  1  0.25000000  0.26828994  0.36129104  1.0
  Re  Re11  1  0.75000000  0.23171006  0.86129104  1.0
  C  C12  1  0.25000000  0.17775603  0.54796900  1.0
  C  C13  1  0.75000000  0.32224397  0.04796900  1.0
  C  C14  1  0.25000000  0.67775603  0.95203100  1.0
  C  C15  1  0.75000000  0.82224397  0.45203100  1.0
  C  C16  1  0.25000000  0.53014729  0.25711431  1.0
  C  C17  1  0.75000000  0.96985271  0.75711431  1.0
  C  C18  1  0.25000000  0.03014729  0.24288569  1.0
  C  C19  1  0.75000000  0.46985271  0.74288569  1.0

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