Ce(C2N3)3

High-Entropy Materials HEA Traditional Materials TRA

MP-ID: mp-672205 · Space group: Cmcm (#63)

Materials Project API

Basic Information

Formula

Ce(C2N3)3

MP-ID

mp-672205

Elements

Sites

Density

2.1842

g/cm³

Volume

514.29

Å³

Cell a

7.1221

Cell b

7.1221

Cell c

10.1680

α Angle

90.00

β Angle

90.00

γ Angle

94.34

Space Group

Cmcm

Point Group

mmm

Crystal System

Orthorhombic

Bravais Lattice

Stability

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
12.46	7.1017	6.9	(1,0,0)
15.22	5.8222	71.9	(1,0,1)
16.98	5.2230	67.1	(1,-1,0)
17.44	5.0840	97.1	(0,0,2)
18.32	4.8420	70.0	(1,1,0)
19.10	4.6459	1.5	(1,-1,1)
21.50	4.1339	44.4	(1,0,2)
24.43	3.6431	29.0	(1,-1,2)
25.08	3.5509	24.7	(2,0,0)
25.40	3.5062	28.1	(1,1,2)
26.59	3.3523	36.6	(2,0,1)
27.22	3.2766	7.0	(2,-1,0)
28.62	3.1187	36.7	(2,-1,1)
28.95	3.0841	6.5	(2,1,0)
29.20	3.0588	100.0	(1,0,3)
30.28	2.9513	38.2	(2,1,1)
30.71	2.9111	24.3	(2,0,2)
31.47	2.8432	5.0	(1,-1,3)
32.51	2.7542	43.3	(2,-1,2)
34.00	2.6368	7.4	(2,1,2)
34.34	2.6115	3.8	(2,-2,0)
35.31	2.5420	9.0	(0,0,4)
35.49	2.5294	11.0	(2,-2,1)
36.65	2.4517	7.3	(2,0,3)

Get direct link

Energy Properties

Formation Energy/atom

0.97606

eV/atom

Energy/atom

-9.81661

eV/atom

Energy above Hull

1.2786

eV/atom

Uncorrected Energy

-7.3473

eV/atom

Volume/atom

16.07

Å³

c/a Ratio

1.4277

Electronic Properties

Metallic

Metal

Band Gap

Direct Gap

CBM

N/A

Magnetic Properties

Magnetic

Yes

Total Mag. Moment

1.9178

μB

Mag. Ordering

Mag. Sites

Magnetization/Volume

0.003730

μB/Å³

Elastic Properties

Elastic data not available

Feature Analysis

Composition Overview

Element Composition (atomic fraction)

Composition Info

Major / Matrix Element

N · 0.563

Element Family

Metalloid-Nonmetal

Solute Fraction

0.438

Interstitial Fraction

0.938

High-Entropy Alloy Features

Composite Radar (normalized)

Element-Class Share

Mix Entropy ΔS/R

0.8647

HEA criterion (>1.0 = high entropy)

Mix Entropy ΔS

7.1894

J/mol·K

Ω Parameter

0.3659

Ω > 1.1 favors solid solution

Atomic Size Mismatch δr

32.012%

δr < 6.6% favors single-phase solid solution

Electronegativity Diff Δχ

0.4777

smaller = more stable mixing

VEC

4.500

valence electron concentration, affects phase stability

Mix Enthalpy ΔH_mix

-30.178

kJ/mol; negative = exothermic mixing

Entropy Norm

0.7871

SS Former

Phase Tendency

Traditional Material Features

ROM Blended-Feature Radar

Rating & Classification

Tier

Score

0.389

Family

Interstitial Alloy

Matrix Element

N · 0.563

Related Tasks

Related computation task IDs (5)

aaadbrtu aaadpegr aaadvtsb aaaeqitg aaafbewk

Citation & References

Materials Project Page

https://materialsproject.org/materials/mp-672205

Reference Citation

The crystal structure and related material properties of Ce(C2N3)3 were obtained from the Materials Project database (MP-ID: mp-672205, 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…

Style: Ball & Stick | Drag to rotate · Scroll to zoom · Right-click to pan

Raw CIF Data

# generated using pymatgen
data_Ce(C2N3)3
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   7.12207888
_cell_length_b   7.12207888
_cell_length_c   10.16798600
_cell_angle_alpha   90.00000000
_cell_angle_beta   90.00000000
_cell_angle_gamma   94.33537210
_symmetry_Int_Tables_number   1
_chemical_formula_structural   Ce(C2N3)3
_chemical_formula_sum   'Ce2 C12 N18'
_cell_volume   514.28522879
_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  0.29891900  0.70108100  0.75000000  1.0
  Ce  Ce1  1  0.70108100  0.29891900  0.25000000  1.0
  C  C2  1  0.57263500  0.25439500  0.82401500  1.0
  C  C3  1  0.25439500  0.57263500  0.32401500  1.0
  C  C4  1  0.41443400  0.14092500  0.75000000  1.0
  C  C5  1  0.74560500  0.42736500  0.82401500  1.0
  C  C6  1  0.74560500  0.42736500  0.67598500  1.0
  C  C7  1  0.42736500  0.74560500  0.32401500  1.0
  C  C8  1  0.57263500  0.25439500  0.67598500  1.0
  C  C9  1  0.85907500  0.58556600  0.75000000  1.0
  C  C10  1  0.25439500  0.57263500  0.17598500  1.0
  C  C11  1  0.58556600  0.85907500  0.25000000  1.0
  C  C12  1  0.42736500  0.74560500  0.17598500  1.0
  C  C13  1  0.14092500  0.41443400  0.25000000  1.0
  N  N14  1  0.27248500  0.97095100  0.41374800  1.0
  N  N15  1  0.13528500  0.86471500  0.08173300  1.0
  N  N16  1  0.30003300  0.00437400  0.75000000  1.0
  N  N17  1  0.72751500  0.02904900  0.91374800  1.0
  N  N18  1  0.99562600  0.69996700  0.75000000  1.0
  N  N19  1  0.02904900  0.72751500  0.08625200  1.0
  N  N20  1  0.69996700  0.99562600  0.25000000  1.0
  N  N21  1  0.45152100  0.54847900  0.25000000  1.0
  N  N22  1  0.13528500  0.86471500  0.41826700  1.0
  N  N23  1  0.86471500  0.13528500  0.58173300  1.0
  N  N24  1  0.27248500  0.97095100  0.08625200  1.0
  N  N25  1  0.97095100  0.27248500  0.91374800  1.0
  N  N26  1  0.54847900  0.45152100  0.75000000  1.0
  N  N27  1  0.97095100  0.27248500  0.58625200  1.0
  N  N28  1  0.86471500  0.13528500  0.91826700  1.0
  N  N29  1  0.02904900  0.72751500  0.41374800  1.0
  N  N30  1  0.72751500  0.02904900  0.58625200  1.0
  N  N31  1  0.00437400  0.30003300  0.25000000  1.0

Get direct link