CePr2N3

High-Entropy Materials HEA Traditional Materials TRA

MP-ID: mp-3251792 · Space group: Immm (#71)

Materials Project API

Basic Information

Formula

CePr2N3

MP-ID

mp-3251792

Elements

Sites

Density

7.5492

g/cm³

Volume

102.05

Å³

Cell a

6.2998

Cell b

6.2998

Cell c

6.2998

α Angle

146.54

β Angle

131.65

γ Angle

60.07

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
30.07	2.9721	99.2	(1,2,-2)
30.07	2.9721	99.2	(2,1,-1)
30.12	2.9670	98.3	(0,0,1)
30.12	2.9670	98.3	(1,-1,0)
34.77	2.5799	100.0	(1,-1,1)
34.95	2.5676	98.2	(2,1,-2)
34.95	2.5676	98.2	(1,2,-1)
50.12	1.8199	34.3	(1,2,-3)
50.12	1.8199	68.6	(0,3,-2)
50.12	1.8199	34.3	(2,1,0)
50.18	1.8179	33.8	(3,3,-3)
50.32	1.8132	34.0	(1,-1,-1)
59.45	1.5548	15.2	(0,3,-3)
59.45	1.5548	15.2	(3,0,0)
59.48	1.5540	30.2	(1,-1,2)
59.65	1.5501	15.2	(3,3,-4)
59.65	1.5501	30.3	(4,2,-3)
59.65	1.5501	15.2	(3,3,-2)
59.74	1.5479	14.9	(2,1,-3)
59.74	1.5479	29.9	(3,0,-2)
59.74	1.5479	14.9	(1,2,0)
62.50	1.4861	17.1	(2,4,-4)
62.50	1.4861	17.1	(4,2,-2)
62.62	1.4835	34.5	(0,0,2)

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Energy Properties

Formation Energy/atom

-1.62722

eV/atom

Energy/atom

-21.13302

eV/atom

Energy above Hull

0.0000

eV/atom

Uncorrected Energy

-21.1330

eV/atom

Volume/atom

17.01

Å³

c/a Ratio

1.0000

Electronic Properties

Metallic

Metal

Band Gap

Direct Gap

CBM

N/A

Magnetic Properties

Magnetic

Total Mag. Moment

0.0018

μB

Mag. Ordering

Mag. Sites

Magnetization/Volume

0.000020

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

0.1401

Ω > 1.1 favors solid solution

Atomic Size Mismatch δr

42.308%

δr < 6.6% favors single-phase solid solution

Electronegativity Diff Δχ

0.9567

smaller = more stable mixing

VEC

4.000

valence electron concentration, affects phase stability

Mix Enthalpy ΔH_mix

-36.748

kJ/mol; negative = exothermic mixing

Entropy Norm

0.9206

SS Former

Phase Tendency

Traditional Material Features

ROM Blended-Feature Radar

Rating & Classification

Tier

Score

0.465

Family

Interstitial Alloy

Matrix Element

N · 0.500

Related Tasks

Related computation task IDs (1)

aaahdaiy

Citation & References

Materials Project Page

https://materialsproject.org/materials/mp-3251792

Reference Citation

The crystal structure and related material properties of CePr2N3 were obtained from the Materials Project database (MP-ID: mp-3251792, 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_CePr2N3
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   6.29977541
_cell_length_b   6.29977603
_cell_length_c   6.29977676
_cell_angle_alpha   146.54434552
_cell_angle_beta   131.64951988
_cell_angle_gamma   60.07374237
_symmetry_Int_Tables_number   1
_chemical_formula_structural   CePr2N3
_chemical_formula_sum   'Ce1 Pr2 N3'
_cell_volume   102.05129006
_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  0.00000000  0.00000000  0.00000000  1.0
  Pr  Pr1  1  0.66567091  0.66567091  1.00000000  1.0
  Pr  Pr2  1  0.33432909  0.33432909  0.00000000  1.0
  N  N3  1  0.50000000  0.00000000  0.50000000  1.0
  N  N4  1  0.15252716  0.65252716  0.50000000  1.0
  N  N5  1  0.84747284  0.34747284  0.50000000  1.0

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