CeGaO3

High-Entropy Materials HEA Traditional Materials TRA

MP-ID: mp-1019598 · Space group: Pnma (#62)

Materials Project API

Basic Information

Formula

CeGaO3

MP-ID

mp-1019598

Elements

Sites

Density

7.0905

g/cm³

Volume

241.53

Å³

Cell a

5.4919

Cell b

5.5887

Cell c

7.8694

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
22.60	3.9347	4.6	(0,0,2)
22.70	3.9171	7.5	(1,1,0)
25.40	3.5067	5.5	(1,1,1)
32.03	2.7944	23.2	(0,2,0)
32.25	2.7760	100.0	(1,1,2)
32.61	2.7459	24.0	(2,0,0)
34.05	2.6333	3.9	(0,2,1)
38.27	2.3519	1.8	(2,1,1)
39.56	2.2783	6.2	(0,2,2)
40.04	2.2518	7.0	(2,0,2)
41.43	2.1796	2.3	(1,1,3)
46.14	1.9674	14.6	(0,0,4)
46.36	1.9586	25.1	(2,2,0)
47.54	1.9125	2.4	(0,2,3)
47.86	1.9006	4.0	(2,2,1)
52.02	1.7581	1.8	(1,1,4)
52.61	1.7397	1.0	(3,1,0)
53.21	1.7215	6.4	(1,3,1)
57.23	1.6098	14.9	(1,3,2)
57.27	1.6087	10.2	(0,2,4)
57.64	1.5993	11.0	(2,0,4)
57.96	1.5911	22.0	(3,1,2)
58.84	1.5694	1.5	(2,2,3)
63.55	1.4639	3.4	(1,3,3)

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Energy Properties

Formation Energy/atom

-2.99616

eV/atom

Energy/atom

-7.75794

eV/atom

Energy above Hull

0.1274

eV/atom

Uncorrected Energy

-7.3457

eV/atom

Volume/atom

12.08

Å³

c/a Ratio

1.4329

Electronic Properties

Metallic

Metal

Band Gap

Direct Gap

CBM

N/A

Magnetic Properties

Magnetic

Yes

Total Mag. Moment

3.9989

μB

Mag. Ordering

Mag. Sites

Magnetization/Volume

0.016560

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

0.6023

Ω > 1.1 favors solid solution

Atomic Size Mismatch δr

51.478%

δr < 6.6% favors single-phase solid solution

Electronegativity Diff Δχ

0.9918

smaller = more stable mixing

VEC

3.600

valence electron concentration, affects phase stability

Mix Enthalpy ΔH_mix

-4.028

kJ/mol; negative = exothermic mixing

Entropy Norm

0.8650

SS Former

Phase Tendency

Traditional Material Features

ROM Blended-Feature Radar

Rating & Classification

Tier

Score

0.489

Family

O-rich Multi-Component

Matrix Element

O · 0.600

Related Tasks

Related computation task IDs (3)

aaacgbvj aaadrtou aaaecovb

Citation & References

Materials Project Page

https://materialsproject.org/materials/mp-1019598

Reference Citation

The crystal structure and related material properties of CeGaO3 were obtained from the Materials Project database (MP-ID: mp-1019598, 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_CeGaO3
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   5.49188300
_cell_length_b   5.58874100
_cell_length_c   7.86941200
_cell_angle_alpha   90.00000000
_cell_angle_beta   90.00000000
_cell_angle_gamma   90.00000000
_symmetry_Int_Tables_number   1
_chemical_formula_structural   CeGaO3
_chemical_formula_sum   'Ce4 Ga4 O12'
_cell_volume   241.53359368
_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  0.51019200  0.53905100  0.25000000  1.0
  Ce  Ce1  1  0.98980800  0.03905100  0.25000000  1.0
  Ce  Ce2  1  0.48980800  0.46094900  0.75000000  1.0
  Ce  Ce3  1  0.01019200  0.96094900  0.75000000  1.0
  Ga  Ga4  1  0.50000000  0.00000000  0.00000000  1.0
  Ga  Ga5  1  0.00000000  0.50000000  0.50000000  1.0
  Ga  Ga6  1  0.50000000  0.00000000  0.50000000  1.0
  Ga  Ga7  1  0.00000000  0.50000000  0.00000000  1.0
  O  O8  1  0.41832000  0.98183800  0.25000000  1.0
  O  O9  1  0.08168000  0.48183800  0.25000000  1.0
  O  O10  1  0.58168000  0.01816200  0.75000000  1.0
  O  O11  1  0.91832000  0.51816200  0.75000000  1.0
  O  O12  1  0.79022000  0.79025000  0.04333300  1.0
  O  O13  1  0.70978000  0.29025000  0.45666700  1.0
  O  O14  1  0.20978000  0.20975000  0.54333300  1.0
  O  O15  1  0.29022000  0.70975000  0.95666700  1.0
  O  O16  1  0.20978000  0.20975000  0.95666700  1.0
  O  O17  1  0.29022000  0.70975000  0.54333300  1.0
  O  O18  1  0.79022000  0.79025000  0.45666700  1.0
  O  O19  1  0.70978000  0.29025000  0.04333300  1.0

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