CaFeBiO5

High-Entropy Materials HEA

MP-ID: mp-1042711 · Space group: Pbca (#61)

Materials Project API

Basic Information

Formula

CaFeBiO5

MP-ID

mp-1042711

Elements

Sites

Density

5.2148

g/cm³

Volume

980.50

Å³

Cell a

5.5939

Cell b

11.3838

Cell c

15.3974

α Angle

90.00

β Angle

90.00

γ Angle

90.00

Space Group

Pbca

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
11.49	7.6987	53.9	(0,0,2)
13.89	6.3773	3.2	(0,1,2)
15.57	5.6919	8.3	(0,2,0)
18.59	4.7732	5.0	(1,1,1)
19.39	4.5769	14.4	(0,2,2)
22.28	3.9897	8.3	(1,2,0)
23.03	3.8621	40.9	(1,2,1)
23.11	3.8493	11.2	(0,0,4)
24.41	3.6465	6.7	(0,1,4)
24.81	3.5890	12.6	(1,1,3)
25.14	3.5423	8.6	(1,2,2)
26.18	3.4036	2.1	(0,3,2)
27.98	3.1886	9.0	(0,2,4)
28.33	3.1499	100.0	(1,2,3)
29.24	3.0548	1.1	(1,1,4)
31.43	2.8460	13.0	(0,4,0)
32.00	2.7969	15.6	(2,0,0)
32.32	2.7702	1.6	(1,2,4)
32.54	2.7519	7.4	(2,0,1)
33.45	2.6787	8.1	(1,3,3)
33.57	2.6694	5.1	(0,4,2)
34.11	2.6288	7.1	(2,0,2)
34.96	2.5662	9.9	(0,0,6)
35.77	2.5103	1.3	(2,2,0)

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Energy Properties

Formation Energy/atom

-1.80198

eV/atom

Energy/atom

-6.69017

eV/atom

Energy above Hull

0.1498

eV/atom

Uncorrected Energy

-5.9788

eV/atom

Volume/atom

15.32

Å³

c/a Ratio

2.7525

Electronic Properties

Metallic

Metal

Band Gap

Direct Gap

CBM

N/A

Magnetic Properties

Magnetic

Yes

Total Mag. Moment

24.0003

μB

Mag. Ordering

Mag. Sites

Magnetization/Volume

0.024480

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

1.0735

HEA criterion (>1.0 = high entropy)

Mix Entropy ΔS

8.9254

J/mol·K

Ω Parameter

10.2498

Ω > 1.1 favors solid solution

Atomic Size Mismatch δr

53.150%

δr < 6.6% favors single-phase solid solution

Electronegativity Diff Δχ

0.9234

smaller = more stable mixing

VEC

4.375

valence electron concentration, affects phase stability

Mix Enthalpy ΔH_mix

-0.408

kJ/mol; negative = exothermic mixing

Entropy Norm

0.7744

SS Former

Phase Tendency

Related Tasks

Related computation task IDs (1)

aaaebgqd

Citation & References

Materials Project Page

https://materialsproject.org/materials/mp-1042711

Reference Citation

The crystal structure and related material properties of CaFeBiO5 were obtained from the Materials Project database (MP-ID: mp-1042711, 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_CaFeBiO5
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   5.59388200
_cell_length_b   11.38383300
_cell_length_c   15.39735200
_cell_angle_alpha   90.00000000
_cell_angle_beta   90.00000000
_cell_angle_gamma   90.00000000
_symmetry_Int_Tables_number   1
_chemical_formula_structural   CaFeBiO5
_chemical_formula_sum   'Ca8 Fe8 Bi8 O40'
_cell_volume   980.50058089
_cell_formula_units_Z   8
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  0.50620100  0.35946000  0.44938300  1.0
  Ca  Ca1  1  0.00620100  0.14054000  0.44938300  1.0
  Ca  Ca2  1  0.00620100  0.64054000  0.05061700  1.0
  Ca  Ca3  1  0.99379900  0.35946000  0.94938300  1.0
  Ca  Ca4  1  0.49379900  0.14054000  0.94938300  1.0
  Ca  Ca5  1  0.99379900  0.85946000  0.55061700  1.0
  Ca  Ca6  1  0.49379900  0.64054000  0.55061700  1.0
  Ca  Ca7  1  0.50620100  0.85946000  0.05061700  1.0
  Fe  Fe8  1  0.97737400  0.40267200  0.59710300  1.0
  Fe  Fe9  1  0.52262600  0.90267200  0.40289700  1.0
  Fe  Fe10  1  0.02262600  0.59732800  0.40289700  1.0
  Fe  Fe11  1  0.47737400  0.09732800  0.59710300  1.0
  Fe  Fe12  1  0.02262600  0.09732800  0.09710300  1.0
  Fe  Fe13  1  0.97737400  0.90267200  0.90289700  1.0
  Fe  Fe14  1  0.52262600  0.40267200  0.09710300  1.0
  Fe  Fe15  1  0.47737400  0.59732800  0.90289700  1.0
  Bi  Bi16  1  0.94889500  0.84512000  0.23140200  1.0
  Bi  Bi17  1  0.05110500  0.15488000  0.76859800  1.0
  Bi  Bi18  1  0.55110500  0.34512000  0.76859800  1.0
  Bi  Bi19  1  0.05110500  0.65488000  0.73140200  1.0
  Bi  Bi20  1  0.44889500  0.15488000  0.26859800  1.0
  Bi  Bi21  1  0.44889500  0.65488000  0.23140200  1.0
  Bi  Bi22  1  0.55110500  0.84512000  0.73140200  1.0
  Bi  Bi23  1  0.94889500  0.34512000  0.26859800  1.0
  O  O24  1  0.91967000  0.32175400  0.69749100  1.0
  O  O25  1  0.31027900  0.04545600  0.07392100  1.0
  O  O26  1  0.18972100  0.54545600  0.92607900  1.0
  O  O27  1  0.24053200  0.76871000  0.15069000  1.0
  O  O28  1  0.25946800  0.26871000  0.84931000  1.0
  O  O29  1  0.91967000  0.82175400  0.80250900  1.0
  O  O30  1  0.25946800  0.76871000  0.65069000  1.0
  O  O31  1  0.58033000  0.82175400  0.30250900  1.0
  O  O32  1  0.31027900  0.54545600  0.42607900  1.0
  O  O33  1  0.08033000  0.67824600  0.30250900  1.0
  O  O34  1  0.58033000  0.32175400  0.19749100  1.0
  O  O35  1  0.64269000  0.18200100  0.52445900  1.0
  O  O36  1  0.81027900  0.95454400  0.42607900  1.0
  O  O37  1  0.75946800  0.73129000  0.65069000  1.0
  O  O38  1  0.17007900  0.02636800  0.87273500  1.0
  O  O39  1  0.81027900  0.45454400  0.07392100  1.0
  O  O40  1  0.08033000  0.17824600  0.19749100  1.0
  O  O41  1  0.74053200  0.23129000  0.34931000  1.0
  O  O42  1  0.14269000  0.81799900  0.97554100  1.0
  O  O43  1  0.18972100  0.04545600  0.57392100  1.0
  O  O44  1  0.35731000  0.81799900  0.47554100  1.0
  O  O45  1  0.82992100  0.97363200  0.12726500  1.0
  O  O46  1  0.75946800  0.23129000  0.84931000  1.0
  O  O47  1  0.67007900  0.97363200  0.62726500  1.0
  O  O48  1  0.35731000  0.31799900  0.02445900  1.0
  O  O49  1  0.14269000  0.31799900  0.52445900  1.0
  O  O50  1  0.68972100  0.45454400  0.57392100  1.0
  O  O51  1  0.68972100  0.95454400  0.92607900  1.0
  O  O52  1  0.67007900  0.47363200  0.87273500  1.0
  O  O53  1  0.85731000  0.68200100  0.47554100  1.0
  O  O54  1  0.85731000  0.18200100  0.02445900  1.0
  O  O55  1  0.64269000  0.68200100  0.97554100  1.0
  O  O56  1  0.82992100  0.47363200  0.37273500  1.0
  O  O57  1  0.74053200  0.73129000  0.15069000  1.0
  O  O58  1  0.24053200  0.26871000  0.34931000  1.0
  O  O59  1  0.17007900  0.52636800  0.62726500  1.0
  O  O60  1  0.32992100  0.52636800  0.12726500  1.0
  O  O61  1  0.41967000  0.17824600  0.69749100  1.0
  O  O62  1  0.32992100  0.02636800  0.37273500  1.0
  O  O63  1  0.41967000  0.67824600  0.80250900  1.0

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