Ce2CrN3

High-Entropy Materials HEA Traditional Materials TRA

MP-ID: mp-9277 · Space group: Immm (#71)

Materials Project API

Basic Information

Formula

Ce2CrN3

MP-ID

mp-9277

Elements

Sites

Density

7.5313

g/cm³

Volume

82.52

Å³

Cell a

3.4618

Cell b

3.8148

Cell c

6.7583

α Angle

106.39

β Angle

104.84

γ Angle

90.00

Space Group

Immm

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
14.17	6.2483	1.0	(0,0,1)
24.40	3.6486	13.7	(0,1,0)
24.40	3.6486	13.7	(0,1,-1)
26.72	3.3362	12.0	(1,0,0)
28.57	3.1241	24.6	(0,0,2)
31.81	2.8134	39.4	(0,1,1)
31.81	2.8133	39.4	(0,1,-2)
33.66	2.6624	82.6	(1,0,1)
35.00	2.5636	100.0	(1,1,-1)
37.94	2.3718	1.4	(1,1,0)
37.94	2.3717	1.4	(1,-1,1)
43.28	2.0906	1.7	(0,1,2)
43.28	2.0906	1.7	(0,1,-3)
43.45	2.0828	19.1	(0,0,3)
44.72	2.0264	5.0	(1,0,2)
45.78	1.9818	17.7	(1,1,1)
45.79	1.9818	17.7	(1,-1,2)
47.68	1.9074	23.3	(0,2,-1)
52.90	1.7309	16.8	(2,0,-1)
55.49	1.6559	2.1	(1,2,-1)
55.49	1.6559	2.1	(1,-2,1)
56.53	1.6280	3.8	(0,2,1)
56.53	1.6280	3.8	(0,2,-3)
56.95	1.6170	5.2	(0,1,3)

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Energy Properties

Formation Energy/atom

-1.44105

eV/atom

Energy/atom

-9.19802

eV/atom

Energy above Hull

0.0000

eV/atom

Uncorrected Energy

-18.8334

eV/atom

Volume/atom

13.75

Å³

c/a Ratio

1.9523

Electronic Properties

Metallic

Metal

Band Gap

Direct Gap

CBM

N/A

Magnetic Properties

Magnetic

Yes

Total Mag. Moment

3.0975

μB

Mag. Ordering

Unknown

Mag. Sites

Magnetization/Volume

0.037540

μB/Å³

Elastic Properties

Elastic data not available

Feature Analysis

Composition Overview

Element Composition (atomic fraction)

Composition Info

Major / Matrix Element

N · 0.500

Element Family

Metalloid-Nonmetal

Solute Fraction

0.500

Interstitial Fraction

0.500

High-Entropy Alloy Features

Composite Radar (normalized)

Element-Class Share

Mix Entropy ΔS/R

1.0114

HEA criterion (>1.0 = high entropy)

Mix Entropy ΔS

8.4088

J/mol·K

Ω Parameter

0.0612

Ω > 1.1 favors solid solution

Atomic Size Mismatch δr

40.919%

δr < 6.6% favors single-phase solid solution

Electronegativity Diff Δχ

0.8884

smaller = more stable mixing

VEC

4.500

valence electron concentration, affects phase stability

Mix Enthalpy ΔH_mix

-103.149

kJ/mol; negative = exothermic mixing

Entropy Norm

0.9206

SS Former

Phase Tendency

Traditional Material Features

ROM Blended-Feature Radar

Rating & Classification

Tier

Score

0.518

Family

Interstitial Alloy

Matrix Element

N · 0.500

Related Tasks

Related computation task IDs (5)

aaadmvzv aaadstjl aaaelyqa aaaeqxgi aaafxcrl

Citation & References

Materials Project Page

https://materialsproject.org/materials/mp-9277

Reference Citation

The crystal structure and related material properties of Ce2CrN3 were obtained from the Materials Project database (MP-ID: mp-9277, 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…

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Raw CIF Data

# generated using pymatgen
data_Ce2CrN3
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   3.46179235
_cell_length_b   3.81483748
_cell_length_c   6.75830116
_cell_angle_alpha   106.39223884
_cell_angle_beta   104.83960678
_cell_angle_gamma   89.99999942
_symmetry_Int_Tables_number   1
_chemical_formula_structural   Ce2CrN3
_chemical_formula_sum   'Ce2 Cr1 N3'
_cell_volume   82.51582895
_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
  Ce  Ce0  1  0.64617542  0.64619527  0.29235184  1.0
  Ce  Ce1  1  0.35382458  0.35380473  0.70764816  1.0
  Cr  Cr2  1  -0.00000000  -0.00000000  0.00000000  1.0
  N  N3  1  0.83450414  0.83457019  0.66901028  1.0
  N  N4  1  0.16549586  0.16542981  0.33098972  1.0
  N  N5  1  -0.00000000  0.50000000  0.00000000  1.0

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