CeCrO3

High-Entropy Materials HEA Traditional Materials TRA

MP-ID: mp-780712 · Space group: Pnma (#62)

Materials Project API

Basic Information

Formula

CeCrO3

MP-ID

mp-780712

Elements

Sites

Density

6.5089

g/cm³

Volume

245.02

Å³

Cell a

5.4863

Cell b

5.7198

Cell c

7.8083

α Angle

90.00

β Angle

90.00

γ Angle

90.00

Space Group

Pnma

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
19.78	4.4890	1.1	(1,0,1)
22.46	3.9593	17.4	(1,1,0)
22.78	3.9042	11.4	(0,0,2)
25.22	3.5313	16.6	(1,1,1)
31.28	2.8599	20.3	(0,2,0)
32.20	2.7800	100.0	(1,1,2)
32.64	2.7431	24.8	(2,0,0)
33.37	2.6854	11.0	(0,2,1)
38.17	2.3579	3.8	(2,1,1)
39.04	2.3071	7.7	(0,2,2)
40.18	2.2445	11.7	(2,0,2)
41.52	2.1749	6.5	(1,1,3)
42.51	2.1267	1.1	(1,2,2)
45.84	1.9797	21.0	(2,2,0)
46.52	1.9521	14.8	(0,0,4)
47.22	1.9249	6.5	(0,2,3)
47.37	1.9190	11.1	(2,2,1)
50.93	1.7929	1.1	(2,1,3)
51.78	1.7657	1.4	(2,2,2)
52.12	1.7549	16.1	(1,3,1)
52.25	1.7509	4.1	(1,1,4)
52.54	1.7419	2.2	(3,1,0)
53.93	1.7001	2.5	(3,1,1)
56.25	1.6353	8.3	(1,3,2)

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Energy Properties

Formation Energy/atom

-3.10086

eV/atom

Energy/atom

-9.18764

eV/atom

Energy above Hull

0.0618

eV/atom

Uncorrected Energy

-8.3756

eV/atom

Volume/atom

12.25

Å³

c/a Ratio

1.4233

Electronic Properties

Metallic

Metal

Band Gap

Direct Gap

CBM

N/A

Magnetic Properties

Magnetic

Yes

Total Mag. Moment

9.0082

μB

Mag. Ordering

FiM

Mag. Sites

Magnetization/Volume

0.036760

μB/Å³

Elastic Properties

Elastic data not available

Feature Analysis

Composition Overview

Element Composition (atomic fraction)

Composition Info

Major / Matrix Element

O · 0.600

Element Family

Metalloid-Nonmetal

Solute Fraction

0.400

Interstitial Fraction

0.000

High-Entropy Alloy Features

Composite Radar (normalized)

Element-Class Share

Mix Entropy ΔS/R

0.9503

HEA criterion (>1.0 = high entropy)

Mix Entropy ΔS

7.9005

J/mol·K

Ω Parameter

21.5362

Ω > 1.1 favors solid solution

Atomic Size Mismatch δr

51.313%

δr < 6.6% favors single-phase solid solution

Electronegativity Diff Δχ

1.0187

smaller = more stable mixing

VEC

4.200

valence electron concentration, affects phase stability

Mix Enthalpy ΔH_mix

0.250

kJ/mol; negative = exothermic mixing

Entropy Norm

0.8650

SS Former

Phase Tendency

Traditional Material Features

ROM Blended-Feature Radar

Rating & Classification

Tier

Score

0.533

Family

O-rich Multi-Component

Matrix Element

O · 0.600

Related Tasks

Related computation task IDs (2)

aaabznkm aaaczugg

Citation & References

Materials Project Page

https://materialsproject.org/materials/mp-780712

Reference Citation

The crystal structure and related material properties of CeCrO3 were obtained from the Materials Project database (MP-ID: mp-780712, 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_CeCrO3
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   5.48624600
_cell_length_b   5.71975700
_cell_length_c   7.80831500
_cell_angle_alpha   90.00000000
_cell_angle_beta   90.00000000
_cell_angle_gamma   90.00000000
_symmetry_Int_Tables_number   1
_chemical_formula_structural   CeCrO3
_chemical_formula_sum   'Ce4 Cr4 O12'
_cell_volume   245.02487756
_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  0.48527200  0.05927400  0.25000000  1.0
  Ce  Ce1  1  0.98527200  0.44072600  0.75000000  1.0
  Ce  Ce2  1  0.01472800  0.55927400  0.25000000  1.0
  Ce  Ce3  1  0.51472800  0.94072600  0.75000000  1.0
  Cr  Cr4  1  0.00000000  0.00000000  0.00000000  1.0
  Cr  Cr5  1  0.00000000  0.00000000  0.50000000  1.0
  Cr  Cr6  1  0.50000000  0.50000000  0.00000000  1.0
  Cr  Cr7  1  0.50000000  0.50000000  0.50000000  1.0
  O  O8  1  0.09788800  0.02907000  0.75000000  1.0
  O  O9  1  0.69887100  0.20087900  0.55077700  1.0
  O  O10  1  0.69887100  0.20087900  0.94922300  1.0
  O  O11  1  0.19887100  0.29912100  0.44922300  1.0
  O  O12  1  0.19887100  0.29912100  0.05077700  1.0
  O  O13  1  0.59788800  0.47093000  0.25000000  1.0
  O  O14  1  0.40211200  0.52907000  0.75000000  1.0
  O  O15  1  0.80112900  0.70087900  0.94922300  1.0
  O  O16  1  0.80112900  0.70087900  0.55077700  1.0
  O  O17  1  0.30112900  0.79912100  0.05077700  1.0
  O  O18  1  0.30112900  0.79912100  0.44922300  1.0
  O  O19  1  0.90211200  0.97093000  0.25000000  1.0

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