Ca(CuO2)2

High-Entropy Materials HEA Traditional Materials TRA

MP-ID: mp-1044933 · Space group: P3m1 (#156)

Materials Project API

Basic Information

Formula

Ca(CuO2)2

MP-ID

mp-1044933

Elements

Sites

Density

4.5713

g/cm³

Volume

503.84

Å³

Cell a

6.2189

Cell b

6.2189

Cell c

15.0429

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
16.46	5.3857	3.9	(1,0,-1,0)
17.49	5.0705	50.2	(1,0,-1,1)
17.69	5.0143	36.6	(0,0,0,3)
20.28	4.3789	4.8	(1,0,-1,2)
24.25	3.6699	1.8	(1,0,-1,3)
28.71	3.1095	19.9	(2,-1,-1,0)
28.96	3.0834	25.6	(1,0,-1,4)
33.82	2.6507	42.2	(2,0,-2,1)
33.82	2.6507	21.1	(2,-2,0,1)
33.92	2.6426	100.0	(2,-1,-1,3)
34.14	2.6265	52.3	(1,0,-1,5)
35.41	2.5353	31.7	(2,0,-2,2)
35.82	2.5072	7.1	(0,0,0,6)
41.23	2.1894	69.7	(2,0,-2,4)
44.94	2.0172	1.1	(3,-1,-2,1)
45.19	2.0065	2.6	(2,0,-2,5)
45.44	1.9960	4.0	(1,0,-1,7)
46.53	1.9517	2.1	(2,-1,-1,6)
50.86	1.7952	2.6	(3,0,-3,0)
51.02	1.7902	7.2	(3,-1,-2,4)
51.48	1.7753	3.2	(1,0,-1,8)
54.27	1.6902	17.1	(3,0,-3,3)
54.27	1.6902	8.6	(3,-3,0,3)
54.42	1.6860	38.7	(3,-1,-2,5)

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Energy Properties

Formation Energy/atom

-1.47229

eV/atom

Energy/atom

-5.75741

eV/atom

Energy above Hull

0.2380

eV/atom

Uncorrected Energy

-5.3648

eV/atom

Volume/atom

12.00

Å³

c/a Ratio

2.4189

Electronic Properties

Metallic

Metal

Band Gap

Direct Gap

CBM

N/A

Magnetic Properties

Magnetic

Yes

Total Mag. Moment

17.4448

μB

Mag. Ordering

Mag. Sites

Magnetization/Volume

0.034620

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)

aaaefnwa

Citation & References

Materials Project Page

https://materialsproject.org/materials/mp-1044933

Reference Citation

The crystal structure and related material properties of Ca(CuO2)2 were obtained from the Materials Project database (MP-ID: mp-1044933, 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   6.21889744
_cell_length_b   6.21889744
_cell_length_c   15.04288600
_cell_angle_alpha   90.00000000
_cell_angle_beta   90.00000000
_cell_angle_gamma   119.99999400
_symmetry_Int_Tables_number   1
_chemical_formula_structural   Ca(CuO2)2
_chemical_formula_sum   'Ca6 Cu12 O24'
_cell_volume   503.83532193
_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  0.66666700  0.33333300  0.95557600  1.0
  Ca  Ca1  1  0.00000000  0.00000000  0.61127600  1.0
  Ca  Ca2  1  0.00000000  0.00000000  0.00113900  1.0
  Ca  Ca3  1  0.33333300  0.66666700  0.27661200  1.0
  Ca  Ca4  1  0.66666700  0.33333300  0.71951100  1.0
  Ca  Ca5  1  0.00000000  0.00000000  0.36924900  1.0
  Cu  Cu6  1  0.66746800  0.83373400  0.82903400  1.0
  Cu  Cu7  1  0.16626600  0.83373400  0.82903400  1.0
  Cu  Cu8  1  0.00174600  0.50087300  0.49975700  1.0
  Cu  Cu9  1  0.16626600  0.33253200  0.82903400  1.0
  Cu  Cu10  1  0.33333300  0.66666700  0.66512700  1.0
  Cu  Cu11  1  0.49912700  0.50087300  0.49975700  1.0
  Cu  Cu12  1  0.34191700  0.17095800  0.16890700  1.0
  Cu  Cu13  1  0.49912700  0.99825400  0.49975700  1.0
  Cu  Cu14  1  0.82904200  0.65808300  0.16890700  1.0
  Cu  Cu15  1  0.66666700  0.33333300  0.33903300  1.0
  Cu  Cu16  1  0.82904200  0.17095800  0.16890700  1.0
  Cu  Cu17  1  0.33333300  0.66666700  0.04864400  1.0
  O  O18  1  0.85014500  0.14985500  0.89054200  1.0
  O  O19  1  0.00000000  0.00000000  0.75373100  1.0
  O  O20  1  0.85014500  0.70029000  0.89054200  1.0
  O  O21  1  0.29971000  0.14985500  0.89054200  1.0
  O  O22  1  0.06303700  0.53151900  0.76130400  1.0
  O  O23  1  0.19585800  0.80414200  0.57527500  1.0
  O  O24  1  0.46848100  0.93696300  0.76130400  1.0
  O  O25  1  0.33333300  0.66666700  0.92389200  1.0
  O  O26  1  0.19585800  0.39171700  0.57527500  1.0
  O  O27  1  0.33333300  0.66666700  0.42908700  1.0
  O  O28  1  0.46848100  0.53151900  0.76130400  1.0
  O  O29  1  0.60828300  0.80414200  0.57527500  1.0
  O  O30  1  0.38076600  0.19038300  0.42622700  1.0
  O  O31  1  0.53081100  0.46918900  0.25121900  1.0
  O  O32  1  0.80961700  0.61923400  0.42622700  1.0
  O  O33  1  0.66666700  0.33333300  0.57055300  1.0
  O  O34  1  0.66666700  0.33333300  0.10500100  1.0
  O  O35  1  0.53081100  0.06162200  0.25121900  1.0
  O  O36  1  0.80961700  0.19038300  0.42622700  1.0
  O  O37  1  0.93837800  0.46918900  0.25121900  1.0
  O  O38  1  0.66578600  0.83289300  0.10097600  1.0
  O  O39  1  0.00000000  0.00000000  0.22180800  1.0
  O  O40  1  0.16710700  0.33421400  0.10097600  1.0
  O  O41  1  0.16710700  0.83289300  0.10097600  1.0

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