CaFe2O5

High-Entropy Materials HEA Traditional Materials TRA

MP-ID: mp-1043297 · Space group: Cmcm (#63)

Materials Project API

Basic Information

Formula

CaFe2O5

MP-ID

mp-1043297

Elements

Sites

Density

3.0610

g/cm³

Volume

251.46

Å³

Cell a

6.1889

Cell b

6.1889

Cell c

11.0763

α Angle

90.00

β Angle

90.00

γ Angle

143.65

Space Group

Cmcm

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
15.07	5.8801	100.0	(1,-1,0)
16.00	5.5382	1.4	(0,0,2)
22.05	4.0316	17.7	(1,-1,2)
24.26	3.6682	40.4	(1,0,0)
25.58	3.4822	21.9	(1,0,1)
28.55	3.1268	36.5	(1,-1,3)
29.20	3.0582	4.4	(1,0,2)
30.40	2.9401	5.2	(2,-2,0)
31.48	2.8417	2.5	(2,-2,1)
32.33	2.7691	5.9	(0,0,4)
32.55	2.7507	13.7	(2,-1,0)
33.57	2.6697	13.4	(2,-1,1)
34.47	2.6022	28.8	(1,0,3)
34.54	2.5968	8.1	(2,-2,2)
35.84	2.5052	7.7	(1,-1,4)
36.47	2.4636	2.3	(2,-1,2)
39.17	2.2999	7.1	(2,-2,3)
43.66	2.0730	4.8	(1,-1,5)
44.97	2.0158	6.4	(2,-2,4)
45.14	2.0087	2.5	(3,-2,0)
45.92	1.9764	2.4	(3,-2,1)
46.32	1.9600	2.1	(3,-3,0)
46.54	1.9515	4.0	(2,-1,4)
47.08	1.9304	19.7	(1,1,0)

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Energy Properties

Formation Energy/atom

-1.72501

eV/atom

Energy/atom

-7.18569

eV/atom

Energy above Hull

0.2013

eV/atom

Uncorrected Energy

-6.1923

eV/atom

Volume/atom

15.72

Å³

c/a Ratio

1.7897

Electronic Properties

Metallic

Metal

Band Gap

Direct Gap

CBM

N/A

Magnetic Properties

Magnetic

Yes

Total Mag. Moment

16.0015

μB

Mag. Ordering

FiM

Mag. Sites

Magnetization/Volume

0.063630

μB/Å³

Elastic Properties

Elastic data not available

Feature Analysis

Composition Overview

Element Composition (atomic fraction)

Composition Info

Major / Matrix Element

O · 0.625

Element Family

Metalloid-Nonmetal

Solute Fraction

0.375

Interstitial Fraction

0.000

High-Entropy Alloy Features

Composite Radar (normalized)

Element-Class Share

Mix Entropy ΔS/R

0.9003

HEA criterion (>1.0 = high entropy)

Mix Entropy ΔS

7.4847

J/mol·K

Ω Parameter

1.8753

Ω > 1.1 favors solid solution

Atomic Size Mismatch δr

51.274%

δr < 6.6% favors single-phase solid solution

Electronegativity Diff Δχ

0.9443

smaller = more stable mixing

VEC

4.750

valence electron concentration, affects phase stability

Mix Enthalpy ΔH_mix

2.500

kJ/mol; negative = exothermic mixing

Entropy Norm

0.8194

SS Former

Phase Tendency

Traditional Material Features

ROM Blended-Feature Radar

Rating & Classification

Tier

Score

0.412

Family

O-rich Multi-Component

Matrix Element

O · 0.625

Related Tasks

Related computation task IDs (2)

aaachjjv aaaeczof

Citation & References

Materials Project Page

https://materialsproject.org/materials/mp-1043297

Reference Citation

The crystal structure and related material properties of CaFe2O5 were obtained from the Materials Project database (MP-ID: mp-1043297, 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

Loading 3D structure…

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Raw CIF Data

# generated using pymatgen
data_CaFe2O5
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   6.18889728
_cell_length_b   6.18889728
_cell_length_c   11.07633500
_cell_angle_alpha   90.00000000
_cell_angle_beta   90.00000000
_cell_angle_gamma   143.65021871
_symmetry_Int_Tables_number   1
_chemical_formula_structural   CaFe2O5
_chemical_formula_sum   'Ca2 Fe4 O10'
_cell_volume   251.45901985
_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
  Ca  Ca0  1  0.10646900  0.89353100  0.75000000  1.0
  Ca  Ca1  1  0.89353100  0.10646900  0.25000000  1.0
  Fe  Fe2  1  0.79148600  0.20851400  0.59992000  1.0
  Fe  Fe3  1  0.20851400  0.79148600  0.40008000  1.0
  Fe  Fe4  1  0.20851400  0.79148600  0.09992000  1.0
  Fe  Fe5  1  0.79148600  0.20851400  0.90008000  1.0
  O  O6  1  0.29401600  0.70598400  0.25000000  1.0
  O  O7  1  0.70598400  0.29401600  0.75000000  1.0
  O  O8  1  0.75889500  0.24110500  0.07507000  1.0
  O  O9  1  0.24110500  0.75889500  0.92493000  1.0
  O  O10  1  0.24110500  0.75889500  0.57507000  1.0
  O  O11  1  0.75889500  0.24110500  0.42493000  1.0
  O  O12  1  0.93866800  0.06133200  0.64965500  1.0
  O  O13  1  0.06133200  0.93866800  0.35034500  1.0
  O  O14  1  0.93866800  0.06133200  0.85034500  1.0
  O  O15  1  0.06133200  0.93866800  0.14965500  1.0

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