CaCuBiO5

High-Entropy Materials HEA

MP-ID: mp-1042499 · Space group: Pbca (#61)

Materials Project API

Basic Information

Formula

CaCuBiO5

MP-ID

mp-1042499

Elements

Sites

Density

5.2135

g/cm³

Volume

1,000.37

Å³

Cell a

5.6635

Cell b

11.1828

Cell c

15.7953

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
11.20	7.8977	52.3	(0,0,2)
13.73	6.4511	2.0	(0,1,2)
15.85	5.5914	7.3	(0,2,0)
18.44	4.8123	5.9	(1,1,1)
19.45	4.5635	15.3	(0,2,2)
22.34	3.9789	10.0	(1,2,0)
22.52	3.9488	11.6	(0,0,4)
23.05	3.8584	31.6	(1,2,1)
23.90	3.7235	5.8	(0,1,4)
24.42	3.6455	10.5	(1,1,3)
25.06	3.5534	10.6	(1,2,2)
26.44	3.3710	2.7	(0,3,2)
27.66	3.2255	9.7	(0,2,4)
28.11	3.1744	100.0	(1,2,3)
28.69	3.1113	1.4	(1,1,4)
31.60	2.8317	13.8	(2,0,0)
31.93	2.8028	2.9	(1,2,4)
32.01	2.7957	11.6	(0,4,0)
32.11	2.7873	9.2	(2,0,1)
33.05	2.7106	1.1	(0,3,4)
33.43	2.6801	5.7	(1,3,3)
33.62	2.6656	4.9	(2,0,2)
34.02	2.6354	4.1	(0,4,2)
34.06	2.6326	11.6	(0,0,6)

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Energy Properties

Formation Energy/atom

-1.47454

eV/atom

Energy/atom

-5.81637

eV/atom

Energy above Hull

0.2624

eV/atom

Uncorrected Energy

-5.3870

eV/atom

Volume/atom

15.63

Å³

c/a Ratio

2.7890

Electronic Properties

Metallic

Metal

Band Gap

Direct Gap

CBM

N/A

Magnetic Properties

Magnetic

Yes

Total Mag. Moment

28.9057

μB

Mag. Ordering

Mag. Sites

Magnetization/Volume

0.028900

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

1.0777

Ω > 1.1 favors solid solution

Atomic Size Mismatch δr

53.156%

δr < 6.6% favors single-phase solid solution

Electronegativity Diff Δχ

0.9149

smaller = more stable mixing

VEC

4.750

valence electron concentration, affects phase stability

Mix Enthalpy ΔH_mix

-3.408

kJ/mol; negative = exothermic mixing

Entropy Norm

0.7744

SS Former

Phase Tendency

Related Tasks

Related computation task IDs (1)

aaaeazve

Citation & References

Materials Project Page

https://materialsproject.org/materials/mp-1042499

Reference Citation

The crystal structure and related material properties of CaCuBiO5 were obtained from the Materials Project database (MP-ID: mp-1042499, 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_CaCuBiO5
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   5.66347000
_cell_length_b   11.18275100
_cell_length_c   15.79529700
_cell_angle_alpha   90.00000000
_cell_angle_beta   90.00000000
_cell_angle_gamma   90.00000000
_symmetry_Int_Tables_number   1
_chemical_formula_structural   CaCuBiO5
_chemical_formula_sum   'Ca8 Cu8 Bi8 O40'
_cell_volume   1000.36630601
_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  0.51035600  0.35858100  0.55402600  1.0
  Ca  Ca1  1  0.01035600  0.14141900  0.55402600  1.0
  Ca  Ca2  1  0.01035600  0.64141900  0.94597400  1.0
  Ca  Ca3  1  0.98964400  0.35858100  0.05402600  1.0
  Ca  Ca4  1  0.48964400  0.14141900  0.05402600  1.0
  Ca  Ca5  1  0.98964400  0.85858100  0.44597400  1.0
  Ca  Ca6  1  0.48964400  0.64141900  0.44597400  1.0
  Ca  Ca7  1  0.51035600  0.85858100  0.94597400  1.0
  Cu  Cu8  1  0.98071900  0.40410500  0.40386100  1.0
  Cu  Cu9  1  0.51928100  0.90410500  0.59613900  1.0
  Cu  Cu10  1  0.01928100  0.59589500  0.59613900  1.0
  Cu  Cu11  1  0.48071900  0.09589500  0.40386100  1.0
  Cu  Cu12  1  0.01928100  0.09589500  0.90386100  1.0
  Cu  Cu13  1  0.98071900  0.90410500  0.09613900  1.0
  Cu  Cu14  1  0.51928100  0.40410500  0.90386100  1.0
  Cu  Cu15  1  0.48071900  0.59589500  0.09613900  1.0
  Bi  Bi16  1  0.93886700  0.84355000  0.76634000  1.0
  Bi  Bi17  1  0.06113300  0.15645000  0.23366000  1.0
  Bi  Bi18  1  0.56113300  0.34355000  0.23366000  1.0
  Bi  Bi19  1  0.06113300  0.65645000  0.26634000  1.0
  Bi  Bi20  1  0.43886700  0.15645000  0.73366000  1.0
  Bi  Bi21  1  0.43886700  0.65645000  0.76634000  1.0
  Bi  Bi22  1  0.56113300  0.84355000  0.26634000  1.0
  Bi  Bi23  1  0.93886700  0.34355000  0.73366000  1.0
  O  O24  1  0.91867300  0.32235800  0.29937300  1.0
  O  O25  1  0.30776400  0.04407400  0.93574400  1.0
  O  O26  1  0.19223600  0.54407400  0.06425600  1.0
  O  O27  1  0.23601900  0.77460300  0.84646900  1.0
  O  O28  1  0.26398100  0.27460300  0.15353100  1.0
  O  O29  1  0.91867300  0.82235800  0.20062700  1.0
  O  O30  1  0.26398100  0.77460300  0.34646900  1.0
  O  O31  1  0.58132700  0.82235800  0.70062700  1.0
  O  O32  1  0.30776400  0.54407400  0.56425600  1.0
  O  O33  1  0.08132700  0.67764200  0.70062700  1.0
  O  O34  1  0.58132700  0.32235800  0.79937300  1.0
  O  O35  1  0.64445700  0.18314800  0.47872400  1.0
  O  O36  1  0.80776400  0.95592600  0.56425600  1.0
  O  O37  1  0.76398100  0.72539700  0.34646900  1.0
  O  O38  1  0.18063900  0.02819500  0.13358100  1.0
  O  O39  1  0.80776400  0.45592600  0.93574400  1.0
  O  O40  1  0.08132700  0.17764200  0.79937300  1.0
  O  O41  1  0.73601900  0.22539700  0.65353100  1.0
  O  O42  1  0.14445700  0.81685200  0.02127600  1.0
  O  O43  1  0.19223600  0.04407400  0.43574400  1.0
  O  O44  1  0.35554300  0.81685200  0.52127600  1.0
  O  O45  1  0.81936100  0.97180500  0.86641900  1.0
  O  O46  1  0.76398100  0.22539700  0.15353100  1.0
  O  O47  1  0.68063900  0.97180500  0.36641900  1.0
  O  O48  1  0.35554300  0.31685200  0.97872400  1.0
  O  O49  1  0.14445700  0.31685200  0.47872400  1.0
  O  O50  1  0.69223600  0.45592600  0.43574400  1.0
  O  O51  1  0.69223600  0.95592600  0.06425600  1.0
  O  O52  1  0.68063900  0.47180500  0.13358100  1.0
  O  O53  1  0.85554300  0.68314800  0.52127600  1.0
  O  O54  1  0.85554300  0.18314800  0.97872400  1.0
  O  O55  1  0.64445700  0.68314800  0.02127600  1.0
  O  O56  1  0.81936100  0.47180500  0.63358100  1.0
  O  O57  1  0.73601900  0.72539700  0.84646900  1.0
  O  O58  1  0.23601900  0.27460300  0.65353100  1.0
  O  O59  1  0.18063900  0.52819500  0.36641900  1.0
  O  O60  1  0.31936100  0.52819500  0.86641900  1.0
  O  O61  1  0.41867300  0.17764200  0.29937300  1.0
  O  O62  1  0.31936100  0.02819500  0.63358100  1.0
  O  O63  1  0.41867300  0.67764200  0.20062700  1.0

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