Ce2(SeO3)3

High-Entropy Materials HEA Traditional Materials TRA

MP-ID: mp-638687 · Space group: Pnma (#62)

Materials Project API

Basic Information

Formula

Ce2(SeO3)3

MP-ID

mp-638687

Elements

Sites

Density

5.0682

g/cm³

Volume

866.41

Å³

Cell a

7.1102

Cell b

8.4906

Cell c

14.3519

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
12.33	7.1759	50.6	(0,0,2)
13.90	6.3712	10.9	(1,0,1)
16.26	5.4512	3.0	(1,1,0)
17.40	5.0960	1.2	(1,1,1)
20.46	4.3408	6.7	(1,1,2)
21.83	4.0709	9.2	(0,2,1)
22.40	3.9692	2.4	(1,0,3)
24.36	3.6538	46.1	(0,2,2)
24.76	3.5957	15.6	(1,1,3)
24.81	3.5880	6.3	(0,0,4)
25.05	3.5551	24.1	(2,0,0)
25.21	3.5328	21.5	(1,2,1)
27.19	3.2792	30.9	(2,1,0)
27.45	3.2498	21.7	(1,2,2)
27.91	3.1969	54.2	(2,1,1)
28.01	3.1856	14.2	(2,0,2)
28.10	3.1753	40.7	(0,2,3)
29.81	2.9970	30.9	(1,1,4)
29.96	2.9826	20.2	(2,1,2)
30.84	2.8993	100.0	(1,2,3)
32.68	2.7403	1.4	(0,2,4)
33.12	2.7048	5.1	(2,1,3)
33.46	2.6778	4.0	(2,2,1)
33.67	2.6617	41.6	(1,0,5)

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Energy Properties

Formation Energy/atom

-2.25148

eV/atom

Energy/atom

-7.02958

eV/atom

Energy above Hull

0.0983

eV/atom

Uncorrected Energy

-6.5879

eV/atom

Volume/atom

15.47

Å³

c/a Ratio

2.0185

Electronic Properties

Metallic

Metal

Band Gap

Direct Gap

CBM

N/A

Magnetic Properties

Magnetic

Yes

Total Mag. Moment

8.0000

μB

Mag. Ordering

Mag. Sites

Magnetization/Volume

0.009230

μB/Å³

Elastic Properties

Elastic data not available

Feature Analysis

Composition Overview

Element Composition (atomic fraction)

Composition Info

Major / Matrix Element

O · 0.643

Element Family

Metalloid-Nonmetal

Solute Fraction

0.357

Interstitial Fraction

0.000

High-Entropy Alloy Features

Composite Radar (normalized)

Element-Class Share

Mix Entropy ΔS/R

0.8921

HEA criterion (>1.0 = high entropy)

Mix Entropy ΔS

7.4171

J/mol·K

Ω Parameter

0.0000

Ω > 1.1 favors solid solution

Atomic Size Mismatch δr

49.909%

δr < 6.6% favors single-phase solid solution

Electronegativity Diff Δχ

0.8161

smaller = more stable mixing

VEC

3.857

valence electron concentration, affects phase stability

Mix Enthalpy ΔH_mix

0.000

kJ/mol; negative = exothermic mixing

Entropy Norm

0.8120

SS Former

Phase Tendency

Traditional Material Features

ROM Blended-Feature Radar

Rating & Classification

Tier

Score

0.495

Family

O-rich Multi-Component

Matrix Element

O · 0.643

Related Tasks

Related computation task IDs (2)

aaacbaxd aaaefgod

Citation & References

Materials Project Page

https://materialsproject.org/materials/mp-638687

Reference Citation

The crystal structure and related material properties of Ce2(SeO3)3 were obtained from the Materials Project database (MP-ID: mp-638687, 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_Ce2(SeO3)3
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   7.11018600
_cell_length_b   8.49054900
_cell_length_c   14.35188000
_cell_angle_alpha   90.00000000
_cell_angle_beta   90.00000000
_cell_angle_gamma   90.00000000
_symmetry_Int_Tables_number   1
_chemical_formula_structural   Ce2(SeO3)3
_chemical_formula_sum   'Ce8 Se12 O36'
_cell_volume   866.41413521
_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  0.32026600  0.69843700  0.06337600  1.0
  Ce  Ce1  1  0.32026600  0.69843700  0.43662400  1.0
  Ce  Ce2  1  0.82026600  0.80156300  0.93662400  1.0
  Ce  Ce3  1  0.67973400  0.30156300  0.56337600  1.0
  Ce  Ce4  1  0.67973400  0.30156300  0.93662400  1.0
  Ce  Ce5  1  0.17973400  0.19843700  0.06337600  1.0
  Ce  Ce6  1  0.17973400  0.19843700  0.43662400  1.0
  Ce  Ce7  1  0.82026600  0.80156300  0.56337600  1.0
  Se  Se8  1  0.82051200  0.54701200  0.37405500  1.0
  Se  Se9  1  0.90867300  0.04568400  0.75000000  1.0
  Se  Se10  1  0.67948800  0.04701200  0.12594500  1.0
  Se  Se11  1  0.32051200  0.95298800  0.62594500  1.0
  Se  Se12  1  0.67948800  0.04701200  0.37405500  1.0
  Se  Se13  1  0.82051200  0.54701200  0.12594500  1.0
  Se  Se14  1  0.17948800  0.45298800  0.62594500  1.0
  Se  Se15  1  0.09132700  0.95431600  0.25000000  1.0
  Se  Se16  1  0.17948800  0.45298800  0.87405500  1.0
  Se  Se17  1  0.59132700  0.54568400  0.75000000  1.0
  Se  Se18  1  0.32051200  0.95298800  0.87405500  1.0
  Se  Se19  1  0.40867300  0.45431600  0.25000000  1.0
  O  O20  1  0.85210500  0.07280800  0.46003100  1.0
  O  O21  1  0.91114200  0.37917000  0.07717700  1.0
  O  O22  1  0.85210500  0.07280800  0.03996900  1.0
  O  O23  1  0.08885800  0.62083000  0.92282300  1.0
  O  O24  1  0.23950300  0.94209400  0.34618900  1.0
  O  O25  1  0.73950300  0.55790600  0.84618900  1.0
  O  O26  1  0.97011500  0.70011400  0.09667100  1.0
  O  O27  1  0.73950300  0.55790600  0.65381100  1.0
  O  O28  1  0.35210500  0.42719200  0.96003100  1.0
  O  O29  1  0.14789500  0.92719200  0.53996900  1.0
  O  O30  1  0.26049700  0.44209400  0.15381100  1.0
  O  O31  1  0.41114200  0.12083000  0.92282300  1.0
  O  O32  1  0.97011500  0.70011400  0.40332900  1.0
  O  O33  1  0.23950300  0.94209400  0.15381100  1.0
  O  O34  1  0.52988500  0.20011400  0.09667100  1.0
  O  O35  1  0.02988500  0.29988600  0.90332900  1.0
  O  O36  1  0.58885800  0.87917000  0.07717700  1.0
  O  O37  1  0.93535200  0.84407100  0.75000000  1.0
  O  O38  1  0.52988500  0.20011400  0.40332900  1.0
  O  O39  1  0.41114200  0.12083000  0.57717700  1.0
  O  O40  1  0.58885800  0.87917000  0.42282300  1.0
  O  O41  1  0.14789500  0.92719200  0.96003100  1.0
  O  O42  1  0.64789500  0.57280800  0.46003100  1.0
  O  O43  1  0.35210500  0.42719200  0.53996900  1.0
  O  O44  1  0.43535200  0.65592900  0.25000000  1.0
  O  O45  1  0.47011500  0.79988600  0.90332900  1.0
  O  O46  1  0.64789500  0.57280800  0.03996900  1.0
  O  O47  1  0.08885800  0.62083000  0.57717700  1.0
  O  O48  1  0.56464800  0.34407100  0.75000000  1.0
  O  O49  1  0.91114200  0.37917000  0.42282300  1.0
  O  O50  1  0.06464800  0.15592900  0.25000000  1.0
  O  O51  1  0.47011500  0.79988600  0.59667100  1.0
  O  O52  1  0.02988500  0.29988600  0.59667100  1.0
  O  O53  1  0.26049700  0.44209400  0.34618900  1.0
  O  O54  1  0.76049700  0.05790600  0.84618900  1.0
  O  O55  1  0.76049700  0.05790600  0.65381100  1.0

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