CaFeO3

高熵材料 HEA 传统材料 TRA

MP-ID: mp-1001571 · Space group: Pm-3m (#221)

Materials Project API

Basic Information

Formula

CaFeO3

MP-ID

mp-1001571

Elements

Sites

Density

4.2319

g/cm³

Volume

56.47

Å³

Cell a

3.8366

Cell b

3.8366

Cell c

3.8366

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 10)

2θ	d (Å)	I	hkl
23.18	3.8366	20.7	(1,0,0)
33.02	2.7129	100.0	(1,1,0)
40.73	2.2151	4.8	(1,1,1)
47.39	1.9183	51.3	(2,0,0)
53.40	1.7158	6.8	(2,1,0)
58.97	1.5663	35.0	(2,1,1)
69.27	1.3565	27.1	(2,2,0)
74.14	1.2789	2.6	(3,0,0)
78.90	1.2132	14.2	(3,1,0)
88.22	1.1075	8.7	(2,2,2)

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Energy Properties

Formation Energy/atom

-2.17637

eV/atom

Energy/atom

-7.24027

eV/atom

Energy above Hull

0.0522

eV/atom

Uncorrected Energy

-6.3769

eV/atom

Volume/atom

11.29

Å³

c/a Ratio

1.0000

Electronic Properties

Metallic

Metal

Band Gap

Direct Gap

CBM

N/A

Magnetic Properties

Magnetic

Yes

Total Mag. Moment

4.0602

μB

Mag. Ordering

Mag. Sites

Magnetization/Volume

0.071900

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

1.5260

Ω > 1.1 favors solid solution

Atomic Size Mismatch δr

54.233%

δr < 6.6% favors single-phase solid solution

Electronegativity Diff Δχ

1.0262

smaller = more stable mixing

VEC

4.400

valence electron concentration, affects phase stability

Mix Enthalpy ΔH_mix

3.200

kJ/mol; negative = exothermic mixing

Entropy Norm

0.8650

SS Former

Phase Tendency

Related Tasks

Related computation task IDs (5)

aaadnwaq aaadupwv aaadxyni aaaethnv aaafsmlq

Citation & References

Materials Project Page

https://materialsproject.org/materials/mp-1001571

Reference Citation

The crystal structure and related material properties of CaFeO3 were obtained from the Materials Project database (MP-ID: mp-1001571, 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_CaFeO3
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   3.83661000
_cell_length_b   3.83661000
_cell_length_c   3.83661000
_cell_angle_alpha   90.00000000
_cell_angle_beta   90.00000000
_cell_angle_gamma   90.00000000
_symmetry_Int_Tables_number   1
_chemical_formula_structural   CaFeO3
_chemical_formula_sum   'Ca1 Fe1 O3'
_cell_volume   56.47327360
_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
  Ca  Ca0  1  0.50000000  0.50000000  0.50000000  1.0
  Fe  Fe1  1  0.00000000  0.00000000  0.00000000  1.0
  O  O2  1  0.50000000  0.00000000  0.00000000  1.0
  O  O3  1  0.00000000  0.50000000  0.00000000  1.0
  O  O4  1  0.00000000  0.00000000  0.50000000  1.0

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