Ce2Fe2Se2O3

High-Entropy Materials HEA

MP-ID: mp-1078283 · Space group: I4/mmm (#139)

Materials Project API

Basic Information

Formula

Ce2Fe2Se2O3

MP-ID

mp-1078283

Elements

Sites

Density

6.4102

g/cm³

Volume

154.87

Å³

Cell a

9.7900

Cell b

9.7900

Cell c

9.7900

α Angle

156.02

β Angle

156.02

γ Angle

34.18

Space Group

I4/mmm

Point Group

4/mmm

Crystal System

Tetragonal

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
9.45	9.3578	3.6	(1,1,-1)
26.15	3.4076	35.3	(2,1,-1)
28.62	3.1193	6.4	(3,3,-3)
31.09	2.8766	27.9	(0,0,1)
32.51	2.7545	100.0	(3,2,-2)
32.56	2.7496	24.4	(1,1,0)
36.67	2.4505	30.0	(2,2,-1)
44.54	2.0341	40.8	(1,-1,1)
48.65	1.8716	8.3	(5,5,-5)
49.21	1.8516	10.2	(5,4,-4)
50.27	1.8150	20.1	(4,4,-3)
52.39	1.7466	10.9	(2,1,0)
53.80	1.7038	4.3	(4,2,-2)
56.22	1.6363	40.7	(3,2,-1)
58.83	1.5697	2.4	(6,5,-5)
58.87	1.5688	6.7	(5,5,-4)
59.25	1.5596	1.3	(6,6,-6)
64.82	1.4383	12.6	(0,0,2)
68.08	1.3773	11.8	(6,4,-4)
68.53	1.3693	7.7	(5,4,-3)
69.23	1.3572	1.9	(7,6,-6)
71.15	1.3251	2.2	(3,0,0)
72.35	1.3061	1.7	(3,3,-1)
73.63	1.2865	5.1	(1,-1,2)

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Energy Properties

Formation Energy/atom

-2.15685

eV/atom

Energy/atom

-7.78459

eV/atom

Energy above Hull

0.2609

eV/atom

Uncorrected Energy

-7.0543

eV/atom

Volume/atom

17.21

Å³

c/a Ratio

1.0000

Electronic Properties

Metallic

Metal

Band Gap

Direct Gap

CBM

N/A

Magnetic Properties

Magnetic

Yes

Total Mag. Moment

9.7837

μB

Mag. Ordering

Mag. Sites

Magnetization/Volume

0.063170

μB/Å³

Elastic Properties

Elastic data not available

Feature Analysis

Composition Overview

Element Composition (atomic fraction)

Composition Info

Major / Matrix Element

O · 0.333

Element Family

Metalloid-Nonmetal

Solute Fraction

0.667

Interstitial Fraction

0.000

High-Entropy Alloy Features

Composite Radar (normalized)

Element-Class Share

Mix Entropy ΔS/R

1.3689

HEA criterion (>1.0 = high entropy)

Mix Entropy ΔS

11.3812

J/mol·K

Ω Parameter

7.3733

Ω > 1.1 favors solid solution

Atomic Size Mismatch δr

40.192%

δr < 6.6% favors single-phase solid solution

Electronegativity Diff Δχ

0.8949

smaller = more stable mixing

VEC

4.667

valence electron concentration, affects phase stability

Mix Enthalpy ΔH_mix

-1.185

kJ/mol; negative = exothermic mixing

Entropy Norm

0.9875

SS Former

Phase Tendency

Related Tasks

Related computation task IDs (5)

aaadnctr aaadsnig aaaefmpg aaaeuapl aaafskig

Citation & References

Materials Project Page

https://materialsproject.org/materials/mp-1078283

Reference Citation

The crystal structure and related material properties of Ce2Fe2Se2O3 were obtained from the Materials Project database (MP-ID: mp-1078283, 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_Ce2Fe2Se2O3
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   9.78996757
_cell_length_b   9.78996757
_cell_length_c   9.78996757
_cell_angle_alpha   156.01653399
_cell_angle_beta   156.01653399
_cell_angle_gamma   34.17501687
_symmetry_Int_Tables_number   1
_chemical_formula_structural   Ce2Fe2Se2O3
_chemical_formula_sum   'Ce2 Fe2 Se2 O3'
_cell_volume   154.86908143
_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  0.31415400  0.31415400  0.00000000  1.0
  Ce  Ce1  1  0.68584600  0.68584600  0.00000000  1.0
  Fe  Fe2  1  0.50000000  0.00000000  0.50000000  1.0
  Fe  Fe3  1  0.00000000  0.50000000  0.50000000  1.0
  Se  Se4  1  0.89962300  0.89962300  0.00000000  1.0
  Se  Se5  1  0.10037700  0.10037700  0.00000000  1.0
  O  O6  1  0.25000000  0.75000000  0.50000000  1.0
  O  O7  1  0.75000000  0.25000000  0.50000000  1.0
  O  O8  1  0.50000000  0.50000000  0.00000000  1.0

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