Ce2Fe2S2O3

High-Entropy Materials HEA

MP-ID: mp-1078984 · Space group: I4/mmm (#139)

Materials Project API

Basic Information

Formula

Ce2Fe2S2O3

MP-ID

mp-1078984

Elements

Sites

Density

5.7103

g/cm³

Volume

146.58

Å³

Cell a

9.3917

Cell b

9.3917

Cell c

9.3917

α Angle

155.11

β Angle

155.11

γ Angle

35.49

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
9.89	8.9448	12.2	(1,1,-1)
19.85	4.4724	6.8	(2,2,-2)
22.52	3.9483	14.8	(1,0,0)
26.61	3.3493	93.4	(2,1,-1)
29.97	2.9816	24.2	(3,3,-3)
31.25	2.8624	25.4	(0,0,1)
32.85	2.7262	53.5	(1,1,0)
33.42	2.6809	100.0	(3,2,-2)
37.30	2.4109	34.5	(2,2,-1)
40.33	2.2362	1.3	(4,4,-4)
43.84	2.0649	5.0	(3,3,-2)
44.78	2.0240	54.5	(1,-1,1)
45.97	1.9741	1.5	(2,0,0)
49.43	1.8440	1.9	(3,1,-1)
50.68	1.8012	3.7	(1,0,1)
51.05	1.7890	6.1	(5,5,-5)
51.20	1.7842	11.9	(5,4,-4)
51.89	1.7622	41.9	(4,4,-3)
52.85	1.7323	29.4	(2,1,0)
54.82	1.6746	18.0	(4,2,-2)
57.01	1.6154	40.8	(3,2,-1)
61.08	1.5171	2.2	(5,5,-4)
61.44	1.5091	9.3	(6,5,-5)
61.83	1.5006	2.0	(5,3,-3)

Get direct link

Energy Properties

Formation Energy/atom

-2.31123

eV/atom

Energy/atom

-8.08152

eV/atom

Energy above Hull

0.2215

eV/atom

Uncorrected Energy

-7.2394

eV/atom

Volume/atom

16.29

Å³

c/a Ratio

1.0000

Electronic Properties

Metallic

Metal

Band Gap

Direct Gap

CBM

N/A

Magnetic Properties

Magnetic

Yes

Total Mag. Moment

9.7623

μB

Mag. Ordering

Mag. Sites

Magnetization/Volume

0.066600

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

0.2842

Ω > 1.1 favors solid solution

Atomic Size Mismatch δr

41.372%

δr < 6.6% favors single-phase solid solution

Electronegativity Diff Δχ

0.8963

smaller = more stable mixing

VEC

5.111

valence electron concentration, affects phase stability

Mix Enthalpy ΔH_mix

-29.811

kJ/mol; negative = exothermic mixing

Entropy Norm

0.9875

SS Former

Phase Tendency

Related Tasks

Related computation task IDs (5)

aaadnatf aaadsbmn aaaefmmf aaaerkpi aaafcsdi

Citation & References

Materials Project Page

https://materialsproject.org/materials/mp-1078984

Reference Citation

The crystal structure and related material properties of Ce2Fe2S2O3 were obtained from the Materials Project database (MP-ID: mp-1078984, 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…

Style: Ball & Stick | Drag to rotate · Scroll to zoom · Right-click to pan

Raw CIF Data

# generated using pymatgen
data_Ce2Fe2S2O3
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   9.39164667
_cell_length_b   9.39164667
_cell_length_c   9.39164667
_cell_angle_alpha   155.10861068
_cell_angle_beta   155.10861068
_cell_angle_gamma   35.49022690
_symmetry_Int_Tables_number   1
_chemical_formula_structural   Ce2Fe2S2O3
_chemical_formula_sum   'Ce2 Fe2 S2 O3'
_cell_volume   146.57713907
_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  0.31745000  0.31745000  0.00000000  1.0
  Ce  Ce1  1  0.68255000  0.68255000  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
  S  S4  1  0.90285800  0.90285800  0.00000000  1.0
  S  S5  1  0.09714200  0.09714200  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

Get direct link