Ca(Cu2O3)2

High-Entropy Materials HEA Traditional Materials TRA

MP-ID: mp-1046807 · Space group: Cmcm (#63)

Materials Project API

Basic Information

Formula

Ca(Cu2O3)2

MP-ID

mp-1046807

Elements

Sites

Density

5.7259

g/cm³

Volume

226.35

Å³

Cell a

5.1860

Cell b

5.1860

Cell c

14.7433

α Angle

90.00

β Angle

90.00

γ Angle

145.19

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
12.01	7.3716	63.7	(0,0,2)
17.92	4.9486	2.5	(1,-1,0)
18.92	4.6913	5.1	(1,-1,1)
24.15	3.6858	2.0	(0,0,4)
30.19	2.9605	3.5	(1,0,0)
30.24	2.9560	23.6	(1,-1,4)
30.81	2.9025	14.6	(1,0,1)
32.59	2.7472	40.9	(1,0,2)
35.40	2.5359	44.3	(1,0,3)
35.44	2.5331	100.0	(1,-1,5)
36.31	2.4743	33.1	(2,-2,0)
36.83	2.4402	8.5	(2,-2,1)
38.37	2.3457	3.7	(2,-2,2)
39.02	2.3081	21.7	(1,0,4)
39.89	2.2601	4.2	(2,-1,0)
40.37	2.2340	52.0	(2,-1,1)
40.83	2.2100	2.8	(2,-2,3)
41.01	2.2008	13.9	(1,-1,6)
41.80	2.1608	85.5	(2,-1,2)
44.10	2.0534	57.1	(2,-1,3)
46.88	1.9380	25.0	(1,-1,7)
47.17	1.9267	3.5	(2,-1,4)
49.46	1.8429	5.3	(0,0,8)
50.91	1.7938	4.4	(2,-1,5)

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Energy Properties

Formation Energy/atom

-1.28342

eV/atom

Energy/atom

-5.65525

eV/atom

Energy above Hull

0.1478

eV/atom

Uncorrected Energy

-5.2805

eV/atom

Volume/atom

10.29

Å³

c/a Ratio

2.8429

Electronic Properties

Metallic

Metal

Band Gap

Direct Gap

CBM

N/A

Magnetic Properties

Magnetic

Yes

Total Mag. Moment

0.5444

μB

Mag. Ordering

Mag. Sites

Magnetization/Volume

0.002410

μB/Å³

Elastic Properties

Elastic data not available

Feature Analysis

Composition Overview

Element Composition (atomic fraction)

Composition Info

Major / Matrix Element

O · 0.545

Element Family

Metalloid-Nonmetal

Solute Fraction

0.455

Interstitial Fraction

0.000

High-Entropy Alloy Features

Composite Radar (normalized)

Element-Class Share

Mix Entropy ΔS/R

0.9165

HEA criterion (>1.0 = high entropy)

Mix Entropy ΔS

7.6195

J/mol·K

Ω Parameter

2.5727

Ω > 1.1 favors solid solution

Atomic Size Mismatch δr

46.078%

δr < 6.6% favors single-phase solid solution

Electronegativity Diff Δχ

0.8902

smaller = more stable mixing

VEC

6.364

valence electron concentration, affects phase stability

Mix Enthalpy ΔH_mix

-1.851

kJ/mol; negative = exothermic mixing

Entropy Norm

0.8342

SS Former

Phase Tendency

Traditional Material Features

ROM Blended-Feature Radar

Rating & Classification

Tier

Score

0.467

Family

O-rich Multi-Component

Matrix Element

O · 0.545

Related Tasks

Related computation task IDs (3)

aaachoox aaadrvbl aaaecdil

Citation & References

Materials Project Page

https://materialsproject.org/materials/mp-1046807

Reference Citation

The crystal structure and related material properties of Ca(Cu2O3)2 were obtained from the Materials Project database (MP-ID: mp-1046807, 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_Ca(Cu2O3)2
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   5.18600270
_cell_length_b   5.18600270
_cell_length_c   14.74326500
_cell_angle_alpha   90.00000000
_cell_angle_beta   90.00000000
_cell_angle_gamma   145.18995841
_symmetry_Int_Tables_number   1
_chemical_formula_structural   Ca(Cu2O3)2
_chemical_formula_sum   'Ca2 Cu8 O12'
_cell_volume   226.35330425
_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  0.33940200  0.66059800  0.75000000  1.0
  Ca  Ca1  1  0.66059800  0.33940200  0.25000000  1.0
  Cu  Cu2  1  0.13819200  0.86180800  0.04079700  1.0
  Cu  Cu3  1  0.59000200  0.40999800  0.63161000  1.0
  Cu  Cu4  1  0.86180800  0.13819200  0.95920300  1.0
  Cu  Cu5  1  0.40999800  0.59000200  0.36839000  1.0
  Cu  Cu6  1  0.13819200  0.86180800  0.45920300  1.0
  Cu  Cu7  1  0.86180800  0.13819200  0.54079700  1.0
  Cu  Cu8  1  0.40999800  0.59000200  0.13161000  1.0
  Cu  Cu9  1  0.59000200  0.40999800  0.86839000  1.0
  O  O10  1  0.50000000  0.50000000  0.50000000  1.0
  O  O11  1  0.50000000  0.50000000  0.00000000  1.0
  O  O12  1  0.95580700  0.04419300  0.84914400  1.0
  O  O13  1  0.04419300  0.95580700  0.15085600  1.0
  O  O14  1  0.04419300  0.95580700  0.34914400  1.0
  O  O15  1  0.95580700  0.04419300  0.65085600  1.0
  O  O16  1  0.21812200  0.78187800  0.92156800  1.0
  O  O17  1  0.78187800  0.21812200  0.07843200  1.0
  O  O18  1  0.78187800  0.21812200  0.42156800  1.0
  O  O19  1  0.21812200  0.78187800  0.57843200  1.0
  O  O20  1  0.67277900  0.32722100  0.75000000  1.0
  O  O21  1  0.32722100  0.67277900  0.25000000  1.0

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