CaCu3(SbO3)4

High-Entropy Materials HEA

MP-ID: mp-1042703 · Space group: Im-3 (#204)

Materials Project API

Basic Information

Formula

CaCu3(SbO3)4

MP-ID

mp-1042703

Elements

Sites

Density

6.2988

g/cm³

Volume

239.84

Å³

Cell a

6.7792

Cell b

6.7792

Cell c

6.7792

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
22.72	3.9140	18.4	(1,1,-1)
27.92	3.1958	1.6	(1,1,0)
32.35	2.7676	100.0	(2,0,0)
36.29	2.4754	2.2	(2,1,-1)
39.89	2.2597	1.7	(1,1,1)
43.25	2.0921	1.4	(2,1,0)
46.40	1.9570	24.9	(2,2,-2)
52.26	1.7504	8.7	(3,1,-1)
57.69	1.5979	47.1	(2,2,0)
67.71	1.3838	12.9	(4,0,0)
72.44	1.3047	2.8	(3,1,1)
77.05	1.2377	16.8	(4,2,-2)
81.58	1.1801	2.3	(3,3,-1)
86.05	1.1299	4.4	(2,2,2)

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Energy Properties

Formation Energy/atom

-1.66259

eV/atom

Energy/atom

-6.17232

eV/atom

Energy above Hull

0.1477

eV/atom

Uncorrected Energy

-5.7601

eV/atom

Volume/atom

11.99

Å³

c/a Ratio

1.0000

Electronic Properties

Metallic

Metal

Band Gap

Direct Gap

CBM

N/A

Magnetic Properties

Magnetic

Yes

Total Mag. Moment

0.6625

μB

Mag. Ordering

Mag. Sites

Magnetization/Volume

0.002760

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

1.0251

Ω > 1.1 favors solid solution

Atomic Size Mismatch δr

46.561%

δr < 6.6% favors single-phase solid solution

Electronegativity Diff Δχ

0.8010

smaller = more stable mixing

VEC

5.150

valence electron concentration, affects phase stability

Mix Enthalpy ΔH_mix

-4.078

kJ/mol; negative = exothermic mixing

Entropy Norm

0.7666

SS Former

Phase Tendency

Related Tasks

Related computation task IDs (3)

aaachimq aaadruvj aaadxdrh

Citation & References

Materials Project Page

https://materialsproject.org/materials/mp-1042703

Reference Citation

The crystal structure and related material properties of CaCu3(SbO3)4 were obtained from the Materials Project database (MP-ID: mp-1042703, 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(SbO3)4
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   6.77920529
_cell_length_b   6.77920529
_cell_length_c   6.77920529
_cell_angle_alpha   109.47122063
_cell_angle_beta   109.47122063
_cell_angle_gamma   109.47122063
_symmetry_Int_Tables_number   1
_chemical_formula_structural   CaCu3(SbO3)4
_chemical_formula_sum   'Ca1 Cu3 Sb4 O12'
_cell_volume   239.83605182
_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
  Sb  Sb4  1  0.50000000  0.50000000  0.50000000  1.0
  Sb  Sb5  1  0.00000000  0.50000000  0.00000000  1.0
  Sb  Sb6  1  0.00000000  0.00000000  0.50000000  1.0
  Sb  Sb7  1  0.50000000  0.00000000  0.00000000  1.0
  O  O8  1  0.30081900  0.82518100  0.12600000  1.0
  O  O9  1  0.69918100  0.17481900  0.87400000  1.0
  O  O10  1  0.69918100  0.82518100  0.52436200  1.0
  O  O11  1  0.87400000  0.69918100  0.17481900  1.0
  O  O12  1  0.82518100  0.12600000  0.30081900  1.0
  O  O13  1  0.17481900  0.47563800  0.30081900  1.0
  O  O14  1  0.47563800  0.30081900  0.17481900  1.0
  O  O15  1  0.17481900  0.87400000  0.69918100  1.0
  O  O16  1  0.30081900  0.17481900  0.47563800  1.0
  O  O17  1  0.12600000  0.30081900  0.82518100  1.0
  O  O18  1  0.82518100  0.52436200  0.69918100  1.0
  O  O19  1  0.52436200  0.69918100  0.82518100  1.0

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