CdFeO3

High-Entropy Materials HEA Traditional Materials TRA

MP-ID: mp-776476 · Space group: Pnma (#62)

Materials Project API

Basic Information

Formula

CdFeO3

MP-ID

mp-776476

Elements

Sites

Density

6.4073

g/cm³

Volume

224.18

Å³

Cell a

5.3630

Cell b

5.4502

Cell c

7.6697

α Angle

90.00

β Angle

90.01

γ Angle

90.05

Space Group

Pnma

Point Group

mmm

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 24)

2θ	d (Å)	I	hkl
23.19	3.8349	19.5	(0,0,2)
23.26	3.8244	15.5	(1,-1,0)
23.28	3.8209	15.5	(1,1,0)
26.03	3.4228	7.1	(1,-1,-1)
26.04	3.4223	7.1	(1,-1,1)
26.05	3.4203	7.1	(1,1,-1)
26.06	3.4197	7.1	(1,1,1)
32.87	2.7251	90.7	(0,2,0)
33.08	2.7082	100.0	(1,-1,-2)
33.08	2.7078	99.9	(1,-1,2)
33.09	2.7070	99.8	(1,1,-2)
33.10	2.7064	99.7	(1,1,2)
33.42	2.6815	95.8	(2,0,0)
34.94	2.5679	7.9	(0,2,-1)
34.94	2.5678	7.9	(0,2,1)
39.03	2.3080	1.9	(1,0,-3)
39.03	2.3075	1.9	(1,0,3)
39.23	2.2967	2.2	(2,-1,-1)
39.23	2.2964	2.2	(2,-1,1)
39.25	2.2952	2.2	(2,1,-1)
39.26	2.2948	2.2	(2,1,1)
40.61	2.2214	14.2	(0,2,-2)
40.61	2.2213	14.2	(0,2,2)
41.07	2.1978	15.9	(2,0,-2)

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Energy Properties

Formation Energy/atom

-1.31602

eV/atom

Energy/atom

-6.17080

eV/atom

Energy above Hull

0.0852

eV/atom

Uncorrected Energy

-5.3074

eV/atom

Volume/atom

11.21

Å³

c/a Ratio

1.4301

Electronic Properties

Metallic

Metal

Band Gap

Direct Gap

CBM

N/A

Magnetic Properties

Magnetic

Yes

Total Mag. Moment

15.9991

μB

Mag. Ordering

Mag. Sites

Magnetization/Volume

0.071370

μB/Å³

Elastic Properties

Elastic data not available

Feature Analysis

Composition Overview

Element Composition (atomic fraction)

Composition Info

Major / Matrix Element

O · 0.600

Element Family

Metalloid-Nonmetal

Solute Fraction

0.400

Interstitial Fraction

0.000

High-Entropy Alloy Features

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

1.6482

Ω > 1.1 favors solid solution

Atomic Size Mismatch δr

42.955%

δr < 6.6% favors single-phase solid solution

Electronegativity Diff Δχ

0.8242

smaller = more stable mixing

VEC

6.400

valence electron concentration, affects phase stability

Mix Enthalpy ΔH_mix

2.463

kJ/mol; negative = exothermic mixing

Entropy Norm

0.8650

SS Former

Phase Tendency

Traditional Material Features

ROM Blended-Feature Radar

Rating & Classification

Tier

Score

0.437

Family

O-rich Multi-Component

Matrix Element

O · 0.600

Related Tasks

Related computation task IDs (2)

aaabzklf aaaefkpr

Citation & References

Materials Project Page

https://materialsproject.org/materials/mp-776476

Reference Citation

The crystal structure and related material properties of CdFeO3 were obtained from the Materials Project database (MP-ID: mp-776476, 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_CdFeO3
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   5.36303661
_cell_length_b   5.45016057
_cell_length_c   7.66973807
_cell_angle_alpha   90.00236178
_cell_angle_beta   90.01492688
_cell_angle_gamma   90.05260593
_symmetry_Int_Tables_number   1
_chemical_formula_structural   CdFeO3
_chemical_formula_sum   'Cd4 Fe4 O12'
_cell_volume   224.18182162
_cell_formula_units_Z   4
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
  Cd  Cd0  1  0.00929800  0.95770100  0.74997100  1.0
  Cd  Cd1  1  0.49056800  0.45763300  0.75001600  1.0
  Cd  Cd2  1  0.50942900  0.54236100  0.25000200  1.0
  Cd  Cd3  1  0.99070100  0.04230200  0.25001300  1.0
  Fe  Fe4  1  0.00002100  0.50000300  0.99999300  1.0
  Fe  Fe5  1  0.00000000  0.50000500  0.49999700  1.0
  Fe  Fe6  1  0.50000800  0.00000600  0.00001000  1.0
  Fe  Fe7  1  0.49999800  0.99999400  0.50001000  1.0
  O  O8  1  0.09201700  0.46847800  0.24996000  1.0
  O  O9  1  0.20023000  0.20702400  0.54820400  1.0
  O  O10  1  0.20058100  0.20666200  0.95177200  1.0
  O  O11  1  0.29733900  0.70450000  0.54818100  1.0
  O  O12  1  0.29765700  0.70480600  0.95182800  1.0
  O  O13  1  0.40918700  0.96882300  0.25000300  1.0
  O  O14  1  0.59081700  0.03118200  0.74999900  1.0
  O  O15  1  0.70232400  0.29519700  0.04823500  1.0
  O  O16  1  0.70266800  0.29550400  0.45183600  1.0
  O  O17  1  0.79939800  0.79331900  0.04816100  1.0
  O  O18  1  0.79977500  0.79298600  0.45177300  1.0
  O  O19  1  0.90798300  0.53151500  0.75003400  1.0

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