CeFeO3

高熵材料 HEA 传统材料 TRA

MP-ID: mp-864636 · Space group: Pm-3m (#221)

Materials Project API

Basic Information

Formula

CeFeO3

MP-ID

mp-864636

Elements

Sites

Density

6.6558

g/cm³

Volume

60.86

Å³

Cell a

3.9336

Cell b

3.9336

Cell c

3.9336

α Angle

90.00

β Angle

90.00

γ Angle

90.00

Space Group

Pm-3m

Point Group

m-3m

Crystal System

Cubic

Bravais Lattice

Stability

Packing Fraction

0.5236

X-ray Diffraction

Diffraction Pattern

Target / Radiation

X-axis: 2θ (°); Y-axis: relative intensity; Cu Kα ; λ=1.5418 Å

Diffraction Peaks (Top 12)

2θ	d (Å)	I	hkl
22.60	3.9336	13.6	(1,0,0)
32.18	2.7815	100.0	(1,1,0)
39.69	2.2711	18.8	(1,1,1)
46.15	1.9668	32.6	(2,0,0)
51.98	1.7592	7.2	(2,1,0)
57.38	1.6059	38.4	(2,1,1)
67.33	1.3907	19.1	(2,2,0)
72.02	1.3112	3.9	(2,2,1)
76.60	1.2439	16.3	(3,1,0)
81.08	1.1860	6.1	(3,1,1)
85.52	1.1355	6.4	(2,2,2)
89.92	1.0910	2.0	(3,2,0)

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Energy Properties

Formation Energy/atom

-2.57278

eV/atom

Energy/atom

-8.42296

eV/atom

Energy above Hull

0.3761

eV/atom

Uncorrected Energy

-7.5596

eV/atom

Volume/atom

12.17

Å³

c/a Ratio

1.0000

Electronic Properties

Metallic

Metal

Band Gap

Direct Gap

CBM

N/A

Magnetic Properties

Magnetic

Yes

Total Mag. Moment

5.9202

μB

Mag. Ordering

Mag. Sites

Magnetization/Volume

0.097270

μB/Å³

Elastic Properties

Elastic data not available

Feature Analysis

Element Composition (atomic fraction)

Composition Info

Major / Matrix Element

O · 0.600

Element Family

Metalloid-Nonmetal

Solute Fraction

0.400

Interstitial Fraction

0.000

Composite Radar (normalized)

Element-Class Share

Mix Entropy ΔS/R

0.9503

HEA criterion (>1.0 = high entropy)

Mix Entropy ΔS

7.9005

J/mol·K

Ω Parameter

5.0093

Ω > 1.1 favors solid solution

Atomic Size Mismatch δr

51.291%

δr < 6.6% favors single-phase solid solution

Electronegativity Diff Δχ

0.9885

smaller = more stable mixing

VEC

4.600

valence electron concentration, affects phase stability

Mix Enthalpy ΔH_mix

-0.960

kJ/mol; negative = exothermic mixing

Entropy Norm

0.8650

SS Former

Phase Tendency

Related Tasks

Related computation task IDs (5)

aaaddlcb aaadnxxn aaadwbvk aaaetfnh aaafczps

Citation & References

Materials Project Page

https://materialsproject.org/materials/mp-864636

Reference Citation

The crystal structure and related material properties of CeFeO3 were obtained from the Materials Project database (MP-ID: mp-864636, 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_CeFeO3
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   3.93357900
_cell_length_b   3.93357900
_cell_length_c   3.93357900
_cell_angle_alpha   90.00000000
_cell_angle_beta   90.00000000
_cell_angle_gamma   90.00000000
_symmetry_Int_Tables_number   1
_chemical_formula_structural   CeFeO3
_chemical_formula_sum   'Ce1 Fe1 O3'
_cell_volume   60.86443996
_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  0.00000000  0.00000000  0.00000000  1.0
  Fe  Fe1  1  0.50000000  0.50000000  0.50000000  1.0
  O  O2  1  0.50000000  0.50000000  0.00000000  1.0
  O  O3  1  0.50000000  0.00000000  0.50000000  1.0
  O  O4  1  0.00000000  0.50000000  0.50000000  1.0

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