Ce2Fe(SeO)2

High-Entropy Materials HEA

MP-ID: mp-1078159 · Space group: C2/m (#12)

Materials Project API

Basic Information

Formula

Ce2Fe(SeO)2

MP-ID

mp-1078159

Elements

Sites

Density

6.3939

g/cm³

Volume

136.60

Å³

Cell a

6.0467

Cell b

6.0467

Cell c

7.1585

α Angle

60.21

β Angle

60.21

γ Angle

37.83

Space Group

C2/m

Point Group

2/m

Crystal System

Monoclinic

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
16.28	5.4450	9.2	(1,1,1)
18.22	4.8681	3.3	(1,1,0)
25.05	3.5545	7.9	(1,1,2)
25.96	3.4327	23.3	(1,0,1)
28.87	3.0926	1.8	(1,1,-1)
29.32	3.0461	27.6	(0,0,2)
31.01	2.8834	100.0	(1,0,-1)
31.62	2.8295	56.4	(2,2,1)
32.76	2.7334	1.9	(2,1,1)
32.90	2.7225	5.3	(2,2,2)
34.50	2.5995	9.9	(1,0,2)
35.92	2.4998	30.1	(2,1,0)
36.10	2.4879	64.4	(2,1,2)
36.93	2.4340	1.8	(2,2,0)
38.01	2.3672	16.8	(1,1,3)
40.21	2.2428	9.2	(2,2,3)
42.48	2.1282	6.2	(1,1,-2)
44.39	2.0409	1.7	(2,1,-1)
44.62	2.0307	6.7	(0,0,3)
44.69	2.0279	5.2	(2,1,3)
46.25	1.9630	2.3	(3,2,2)
46.32	1.9600	24.8	(1,-1,0)
46.76	1.9426	8.8	(1,0,3)
46.91	1.9369	10.3	(2,2,-1)

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Energy Properties

Formation Energy/atom

-2.33107

eV/atom

Energy/atom

-7.64988

eV/atom

Energy above Hull

0.1986

eV/atom

Uncorrected Energy

-7.1313

eV/atom

Volume/atom

19.51

Å³

c/a Ratio

1.1839

Electronic Properties

Metallic

Metal

Band Gap

Direct Gap

CBM

N/A

Magnetic Properties

Magnetic

Yes

Total Mag. Moment

6.0011

μB

Mag. Ordering

Mag. Sites

Magnetization/Volume

0.043930

μB/Å³

Elastic Properties

Elastic data not available

Feature Analysis

Composition Overview

Element Composition (atomic fraction)

Composition Info

Major / Matrix Element

Ce · 0.286

Element Family

Lanthanide

Solute Fraction

0.714

Interstitial Fraction

0.000

High-Entropy Alloy Features

Composite Radar (normalized)

Element-Class Share

Mix Entropy ΔS/R

1.3518

HEA criterion (>1.0 = high entropy)

Mix Entropy ΔS

11.2387

J/mol·K

Ω Parameter

8.2680

Ω > 1.1 favors solid solution

Atomic Size Mismatch δr

39.224%

δr < 6.6% favors single-phase solid solution

Electronegativity Diff Δχ

0.9047

smaller = more stable mixing

VEC

4.286

valence electron concentration, affects phase stability

Mix Enthalpy ΔH_mix

-0.980

kJ/mol; negative = exothermic mixing

Entropy Norm

0.9751

SS Former

Phase Tendency

Related Tasks

Related computation task IDs (5)

aaadmohx aaadsbhb aaadxhuz aaaerbti aaafwxkx

Citation & References

Materials Project Page

https://materialsproject.org/materials/mp-1078159

Reference Citation

The crystal structure and related material properties of Ce2Fe(SeO)2 were obtained from the Materials Project database (MP-ID: mp-1078159, 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_Ce2Fe(SeO)2
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   6.04669590
_cell_length_b   6.04669590
_cell_length_c   7.15850255
_cell_angle_alpha   60.21391306
_cell_angle_beta   60.21391306
_cell_angle_gamma   37.82728097
_symmetry_Int_Tables_number   1
_chemical_formula_structural   Ce2Fe(SeO)2
_chemical_formula_sum   'Ce2 Fe1 Se2 O2'
_cell_volume   136.60449663
_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  0.30885900  0.30885900  0.24181300  1.0
  Ce  Ce1  1  0.69114100  0.69114100  0.75818700  1.0
  Fe  Fe2  1  0.50000000  0.50000000  0.50000000  1.0
  Se  Se3  1  0.06020100  0.06020100  0.17619700  1.0
  Se  Se4  1  0.93979900  0.93979900  0.82380300  1.0
  O  O5  1  0.30240900  0.30240900  0.58082100  1.0
  O  O6  1  0.69759100  0.69759100  0.41917900  1.0

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