CaCu3(BiO3)4

High-Entropy Materials HEA

MP-ID: mp-1042724 · Space group: Im-3 (#204)

Materials Project API

Basic Information

Formula

CaCu3(BiO3)4

MP-ID

mp-1042724

Elements

Sites

Density

7.5359

g/cm³

Volume

277.34

Å³

Cell a

7.1156

Cell b

7.1156

Cell c

7.1156

α Angle

109.47

β Angle

109.47

γ Angle

109.47

Space Group

Im-3

Point Group

m-3

Crystal System

Cubic

Bravais Lattice

Stability

Packing Fraction

0.6802

X-ray Diffraction

Diffraction Pattern

Target / Radiation

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

Diffraction Peaks (Top 14)

2θ	d (Å)	I	hkl
21.63	4.1082	36.1	(1,1,-1)
30.78	2.9049	100.0	(2,0,0)
34.52	2.5982	1.2	(2,1,-1)
37.93	2.3719	10.5	(1,1,1)
44.09	2.0541	21.1	(2,2,-2)
49.62	1.8372	20.5	(3,1,-1)
54.73	1.6772	47.8	(2,2,0)
64.11	1.4525	12.7	(4,0,0)
68.52	1.3694	7.7	(3,1,1)
72.80	1.2991	18.9	(4,2,-2)
76.98	1.2387	6.0	(3,3,-1)
81.09	1.1859	5.0	(2,2,2)
85.16	1.1394	4.5	(5,1,-1)
89.20	1.0980	22.7	(4,2,0)

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Energy Properties

Formation Energy/atom

-1.46565

eV/atom

Energy/atom

-5.92760

eV/atom

Energy above Hull

0.0903

eV/atom

Uncorrected Energy

-5.5154

eV/atom

Volume/atom

13.87

Å³

c/a Ratio

1.0000

Electronic Properties

Metallic

Metal

Band Gap

Direct Gap

CBM

N/A

Magnetic Properties

Magnetic

Total Mag. Moment

0.0726

μB

Mag. Ordering

Mag. Sites

Magnetization/Volume

0.000260

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

1.0627

HEA criterion (>1.0 = high entropy)

Mix Entropy ΔS

8.8356

J/mol·K

Ω Parameter

2.0602

Ω > 1.1 favors solid solution

Atomic Size Mismatch δr

48.977%

δr < 6.6% favors single-phase solid solution

Electronegativity Diff Δχ

0.8068

smaller = more stable mixing

VEC

5.150

valence electron concentration, affects phase stability

Mix Enthalpy ΔH_mix

-1.721

kJ/mol; negative = exothermic mixing

Entropy Norm

0.7666

SS Former

Phase Tendency

Related Tasks

Related computation task IDs (2)

aaachina aaacxxbz

Citation & References

Materials Project Page

https://materialsproject.org/materials/mp-1042724

Reference Citation

The crystal structure and related material properties of CaCu3(BiO3)4 were obtained from the Materials Project database (MP-ID: mp-1042724, 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_CaCu3(BiO3)4
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   7.11558688
_cell_length_b   7.11558688
_cell_length_c   7.11558688
_cell_angle_alpha   109.47122063
_cell_angle_beta   109.47122063
_cell_angle_gamma   109.47122063
_symmetry_Int_Tables_number   1
_chemical_formula_structural   CaCu3(BiO3)4
_chemical_formula_sum   'Ca1 Cu3 Bi4 O12'
_cell_volume   277.33857904
_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  0.00000000  0.00000000  0.00000000  1.0
  Cu  Cu1  1  0.50000000  0.50000000  0.00000000  1.0
  Cu  Cu2  1  0.50000000  0.00000000  0.50000000  1.0
  Cu  Cu3  1  0.00000000  0.50000000  0.50000000  1.0
  Bi  Bi4  1  0.50000000  0.50000000  0.50000000  1.0
  Bi  Bi5  1  0.00000000  0.50000000  0.00000000  1.0
  Bi  Bi6  1  0.00000000  0.00000000  0.50000000  1.0
  Bi  Bi7  1  0.50000000  0.00000000  0.00000000  1.0
  O  O8  1  0.31916200  0.84651000  0.16567200  1.0
  O  O9  1  0.68083800  0.15349000  0.83432800  1.0
  O  O10  1  0.68083800  0.84651000  0.52734900  1.0
  O  O11  1  0.83432800  0.68083800  0.15349000  1.0
  O  O12  1  0.84651000  0.16567200  0.31916200  1.0
  O  O13  1  0.15349000  0.47265100  0.31916200  1.0
  O  O14  1  0.47265100  0.31916200  0.15349000  1.0
  O  O15  1  0.15349000  0.83432800  0.68083800  1.0
  O  O16  1  0.31916200  0.15349000  0.47265100  1.0
  O  O17  1  0.16567200  0.31916200  0.84651000  1.0
  O  O18  1  0.84651000  0.52734900  0.68083800  1.0
  O  O19  1  0.52734900  0.68083800  0.84651000  1.0

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