CeSmO2

High-Entropy Materials HEA Traditional Materials TRA

MP-ID: mp-886902 · Space group: Imm2 (#44)

Materials Project API

Basic Information

Formula

CeSmO2

MP-ID

mp-886902

Elements

Sites

Density

8.6812

g/cm³

Volume

123.37

Å³

Cell a

6.0962

Cell b

6.0962

Cell c

6.0962

α Angle

131.80

β Angle

131.80

γ Angle

70.55

Space Group

Imm2

Point Group

mm2

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 15)

2θ	d (Å)	I	hkl
31.12	2.8741	100.0	(2,0,-1)
36.08	2.4893	54.0	(1,-1,1)
36.09	2.4885	26.8	(2,2,-2)
51.95	1.7602	18.5	(2,-2,0)
51.96	1.7599	36.8	(3,1,-3)
61.80	1.5011	30.0	(3,-1,-2)
61.82	1.5007	14.9	(3,3,-4)
64.89	1.4371	18.4	(4,0,-2)
76.54	1.2447	5.7	(2,-2,2)
76.57	1.2442	2.8	(4,4,-4)
84.90	1.1422	6.4	(4,-2,-1)
84.92	1.1420	12.8	(5,1,-4)
87.65	1.1133	8.2	(3,-3,1)
87.66	1.1132	8.1	(4,0,-4)
87.68	1.1130	8.0	(5,3,-5)

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Energy Properties

Formation Energy/atom

-3.15939

eV/atom

Energy/atom

-8.29726

eV/atom

Energy above Hull

0.0659

eV/atom

Uncorrected Energy

-7.9538

eV/atom

Volume/atom

15.42

Å³

c/a Ratio

1.0000

Electronic Properties

Metallic

Metal

Band Gap

Direct Gap

CBM

N/A

Magnetic Properties

Magnetic

Total Mag. Moment

0.0674

μB

Mag. Ordering

Mag. Sites

Magnetization/Volume

0.000550

μB/Å³

Elastic Properties

Elastic data not available

Feature Analysis

Composition Overview

Element Composition (atomic fraction)

Composition Info

Major / Matrix Element

O · 0.500

Element Family

Metalloid-Nonmetal

Solute Fraction

0.500

Interstitial Fraction

0.000

High-Entropy Alloy Features

Composite Radar (normalized)

Element-Class Share

Mix Entropy ΔS/R

1.0397

HEA criterion (>1.0 = high entropy)

Mix Entropy ΔS

8.6442

J/mol·K

Ω Parameter

0.0000

Ω > 1.1 favors solid solution

Atomic Size Mismatch δr

51.020%

δr < 6.6% favors single-phase solid solution

Electronegativity Diff Δχ

1.1476

smaller = more stable mixing

VEC

4.250

valence electron concentration, affects phase stability

Mix Enthalpy ΔH_mix

0.000

kJ/mol; negative = exothermic mixing

Entropy Norm

0.9464

SS Former

Phase Tendency

Traditional Material Features

ROM Blended-Feature Radar

Rating & Classification

Tier

Score

0.425

Family

O-rich Multi-Component

Matrix Element

O · 0.500

Related Tasks

Related computation task IDs (5)

aaadbseu aaadodux aaadtuus aaaepwpu aaafbdre

Citation & References

Materials Project Page

https://materialsproject.org/materials/mp-886902

Reference Citation

The crystal structure and related material properties of CeSmO2 were obtained from the Materials Project database (MP-ID: mp-886902, 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_CeSmO2
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   6.09622075
_cell_length_b   6.09622075
_cell_length_c   6.09622075
_cell_angle_alpha   131.79857143
_cell_angle_beta   131.79857143
_cell_angle_gamma   70.54734806
_symmetry_Int_Tables_number   1
_chemical_formula_structural   CeSmO2
_chemical_formula_sum   'Ce2 Sm2 O4'
_cell_volume   123.36569483
_cell_formula_units_Z   2
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  0.25000000  0.75000000  0.50000000  1.0
  Ce  Ce1  1  0.50000000  0.50000000  0.00000000  1.0
  Sm  Sm2  1  0.99487600  0.99487600  0.00000000  1.0
  Sm  Sm3  1  0.74487600  0.24487600  0.50000000  1.0
  O  O4  1  0.74545200  0.74545200  0.00000000  1.0
  O  O5  1  0.24185900  0.24185900  0.00000000  1.0
  O  O6  1  0.49545200  0.99545200  0.50000000  1.0
  O  O7  1  0.00454800  0.50454800  0.50000000  1.0

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