Ca(CuO2)2

High-Entropy Materials HEA Traditional Materials TRA

MP-ID: mp-1048893 · Space group: P3m1 (#156)

Materials Project API

Basic Information

Formula

Ca(CuO2)2

MP-ID

mp-1048893

Elements

Sites

Density

4.5105

g/cm³

Volume

510.62

Å³

Cell a

6.2167

Cell b

6.2167

Cell c

15.2565

α Angle

90.00

β Angle

90.00

γ Angle

120.00

Space Group

P3m1

Point Group

Crystal System

Trigonal

Bravais Lattice

Stability

Packing Fraction

0.7405

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
5.79	15.2565	3.2	(0,0,0,1)
11.60	7.6282	1.6	(0,0,0,2)
16.47	5.3838	3.5	(1,0,-1,0)
17.44	5.0855	52.9	(0,0,0,3)
17.47	5.0770	28.1	(1,0,-1,1)
20.19	4.3986	8.5	(1,0,-1,2)
24.07	3.6969	3.2	(1,0,-1,3)
28.68	3.1123	32.3	(1,0,-1,4)
28.72	3.1083	20.3	(2,-1,-1,0)
33.77	2.6546	50.7	(1,0,-1,5)
33.80	2.6522	100.0	(2,-1,-1,3)
33.81	2.6510	25.7	(2,-2,0,1)
33.81	2.6510	51.5	(2,0,-2,1)
35.30	2.5427	5.6	(0,0,0,6)
35.36	2.5385	33.4	(2,0,-2,2)
39.18	2.2992	1.1	(1,0,-1,6)
41.04	2.1993	64.7	(2,0,-2,4)
44.87	2.0202	8.5	(1,0,-1,7)
44.90	2.0186	3.4	(2,0,-2,5)
46.12	1.9681	8.0	(2,-1,-1,6)
49.30	1.8485	2.8	(2,0,-2,6)
50.79	1.7976	1.6	(1,0,-1,8)
50.86	1.7954	8.7	(3,-1,-2,4)
50.88	1.7946	2.7	(3,0,-3,0)

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Energy Properties

Formation Energy/atom

-1.47238

eV/atom

Energy/atom

-5.75751

eV/atom

Energy above Hull

0.2379

eV/atom

Uncorrected Energy

-5.3649

eV/atom

Volume/atom

12.16

Å³

c/a Ratio

2.4541

Electronic Properties

Metallic

Metal

Band Gap

Direct Gap

CBM

N/A

Magnetic Properties

Magnetic

Yes

Total Mag. Moment

12.2457

μB

Mag. Ordering

Mag. Sites

Magnetization/Volume

0.023980

μB/Å³

Elastic Properties

Elastic data not available

Feature Analysis

Composition Overview

Element Composition (atomic fraction)

Composition Info

Major / Matrix Element

O · 0.571

Element Family

Metalloid-Nonmetal

Solute Fraction

0.429

Interstitial Fraction

0.000

High-Entropy Alloy Features

Composite Radar (normalized)

Element-Class Share

Mix Entropy ΔS/R

0.9557

HEA criterion (>1.0 = high entropy)

Mix Entropy ΔS

7.9457

J/mol·K

Ω Parameter

2.0114

Ω > 1.1 favors solid solution

Atomic Size Mismatch δr

50.317%

δr < 6.6% favors single-phase solid solution

Electronegativity Diff Δχ

0.9520

smaller = more stable mixing

VEC

5.714

valence electron concentration, affects phase stability

Mix Enthalpy ΔH_mix

-2.286

kJ/mol; negative = exothermic mixing

Entropy Norm

0.8699

SS Former

Phase Tendency

Traditional Material Features

ROM Blended-Feature Radar

Rating & Classification

Tier

Score

0.404

Family

O-rich Multi-Component

Matrix Element

O · 0.571

Related Tasks

Related computation task IDs (1)

aaaecqdc

Citation & References

Materials Project Page

https://materialsproject.org/materials/mp-1048893

Reference Citation

The crystal structure and related material properties of Ca(CuO2)2 were obtained from the Materials Project database (MP-ID: mp-1048893, 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

Loading 3D structure…

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Raw CIF Data

# generated using pymatgen
data_Ca(CuO2)2
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   6.21667074
_cell_length_b   6.21667074
_cell_length_c   15.25646200
_cell_angle_alpha   90.00000000
_cell_angle_beta   90.00000000
_cell_angle_gamma   120.00000786
_symmetry_Int_Tables_number   1
_chemical_formula_structural   Ca(CuO2)2
_chemical_formula_sum   'Ca6 Cu12 O24'
_cell_volume   510.62275062
_cell_formula_units_Z   6
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  0.33333300  0.66666700  0.05071700  1.0
  Ca  Ca1  1  0.66666700  0.33333300  0.38880600  1.0
  Ca  Ca2  1  0.00000000  0.00000000  0.33610000  1.0
  Ca  Ca3  1  0.00000000  0.00000000  0.74730300  1.0
  Ca  Ca4  1  0.66666700  0.33333300  0.99152200  1.0
  Ca  Ca5  1  0.66666700  0.33333300  0.62237200  1.0
  Cu  Cu6  1  0.83087500  0.16912500  0.16600500  1.0
  Cu  Cu7  1  0.33825100  0.16912500  0.16600500  1.0
  Cu  Cu8  1  0.16396800  0.83603200  0.50846400  1.0
  Cu  Cu9  1  0.83087500  0.66174900  0.16600500  1.0
  Cu  Cu10  1  0.67206400  0.83603200  0.50846400  1.0
  Cu  Cu11  1  0.33333300  0.66666700  0.66316500  1.0
  Cu  Cu12  1  0.33333300  0.66666700  0.27513400  1.0
  Cu  Cu13  1  0.49574200  0.50425800  0.82960600  1.0
  Cu  Cu14  1  0.16396800  0.32793600  0.50846400  1.0
  Cu  Cu15  1  0.00851700  0.50425800  0.82960600  1.0
  Cu  Cu16  1  0.49574200  0.99148300  0.82960600  1.0
  Cu  Cu17  1  0.00000000  0.00000000  0.95326300  1.0
  O  O18  1  0.52340300  0.47659700  0.10324300  1.0
  O  O19  1  0.66666700  0.33333300  0.24586800  1.0
  O  O20  1  0.95319500  0.47659700  0.10324300  1.0
  O  O21  1  0.52340300  0.04680500  0.10324300  1.0
  O  O22  1  0.85362700  0.14637300  0.44881200  1.0
  O  O23  1  0.15398200  0.30796500  0.22731800  1.0
  O  O24  1  0.00000000  0.00000000  0.59407200  1.0
  O  O25  1  0.69203500  0.84601800  0.22731800  1.0
  O  O26  1  0.00000000  0.00000000  0.07668000  1.0
  O  O27  1  0.29274600  0.14637300  0.44881200  1.0
  O  O28  1  0.85362700  0.70725400  0.44881200  1.0
  O  O29  1  0.15398200  0.84601800  0.22731800  1.0
  O  O30  1  0.19993000  0.80007000  0.74876500  1.0
  O  O31  1  0.46987200  0.93974400  0.57089600  1.0
  O  O32  1  0.06025600  0.53012800  0.57089600  1.0
  O  O33  1  0.33333300  0.66666700  0.89805800  1.0
  O  O34  1  0.33333300  0.66666700  0.39678600  1.0
  O  O35  1  0.60014100  0.80007000  0.74876500  1.0
  O  O36  1  0.19993000  0.39985900  0.74876500  1.0
  O  O37  1  0.46987200  0.53012800  0.57089600  1.0
  O  O38  1  0.83581300  0.67162600  0.89410300  1.0
  O  O39  1  0.32837400  0.16418700  0.89410300  1.0
  O  O40  1  0.66666700  0.33333300  0.77023400  1.0
  O  O41  1  0.83581300  0.16418700  0.89410300  1.0

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