Ca(CuO2)2

High-Entropy Materials HEA Traditional Materials TRA

MP-ID: mp-1041593 · Space group: Imma (#74)

Materials Project API

Basic Information

Formula

Ca(CuO2)2

MP-ID

mp-1041593

Elements

Sites

Density

4.6121

g/cm³

Volume

166.46

Å³

Cell a

6.1297

Cell b

6.1297

Cell c

6.1297

α Angle

119.03

β Angle

117.86

γ Angle

92.72

Space Group

Imma

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
17.50	5.0669	21.7	(0,1,-1)
17.70	5.0111	4.1	(1,0,-1)
28.21	3.1635	26.9	(1,-1,1)
28.71	3.1096	5.1	(1,-1,-1)
29.17	3.0612	48.3	(1,1,-2)
33.50	2.6750	63.4	(1,-2,1)
33.82	2.6503	100.0	(2,-1,-1)
34.83	2.5759	43.9	(1,2,-2)
34.93	2.5685	24.5	(2,1,-2)
35.43	2.5334	3.7	(0,2,-2)
35.84	2.5055	12.1	(2,0,-2)
40.69	2.2176	23.7	(2,-2,0)
42.75	2.1152	8.8	(2,2,-2)
44.26	2.0464	1.2	(1,-2,2)
45.49	1.9940	1.5	(0,3,-2)
46.22	1.9641	5.4	(3,-1,-1)
47.63	1.9092	2.1	(2,2,-3)
50.54	1.8061	10.4	(1,-3,2)
51.15	1.7859	9.8	(3,-1,-2)
52.01	1.7583	1.5	(1,3,-3)
52.31	1.7489	7.6	(3,1,-3)
53.61	1.7094	27.2	(2,-3,1)
53.98	1.6986	14.1	(3,-2,-1)
54.32	1.6890	10.9	(0,3,-3)

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Energy Properties

Formation Energy/atom

-1.36596

eV/atom

Energy/atom

-5.65109

eV/atom

Energy above Hull

0.3443

eV/atom

Uncorrected Energy

-5.2585

eV/atom

Volume/atom

11.89

Å³

c/a Ratio

1.0000

Electronic Properties

Metallic

Metal

Band Gap

Direct Gap

CBM

N/A

Magnetic Properties

Magnetic

Yes

Total Mag. Moment

3.8862

μB

Mag. Ordering

Mag. Sites

Magnetization/Volume

0.023350

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

0.362

Family

O-rich Multi-Component

Matrix Element

O · 0.571

Related Tasks

Related computation task IDs (3)

aaachgwc aaaduyph aaadxqre

Citation & References

Materials Project Page

https://materialsproject.org/materials/mp-1041593

Reference Citation

The crystal structure and related material properties of Ca(CuO2)2 were obtained from the Materials Project database (MP-ID: mp-1041593, 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   6.12966778
_cell_length_b   6.12966778
_cell_length_c   6.12966778
_cell_angle_alpha   119.03084060
_cell_angle_beta   117.85910712
_cell_angle_gamma   92.71802705
_symmetry_Int_Tables_number   1
_chemical_formula_structural   Ca(CuO2)2
_chemical_formula_sum   'Ca2 Cu4 O8'
_cell_volume   166.45756388
_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  0.00000000  0.50000000  0.50000000  1.0
  Ca  Ca1  1  0.50000000  0.50000000  0.00000000  1.0
  Cu  Cu2  1  0.14142700  0.89142700  0.25000000  1.0
  Cu  Cu3  1  0.85857300  0.10857300  0.75000000  1.0
  Cu  Cu4  1  0.50000000  0.00000000  0.00000000  1.0
  Cu  Cu5  1  0.50000000  0.50000000  0.50000000  1.0
  O  O6  1  0.72040800  0.21681400  0.99640600  1.0
  O  O7  1  0.72138800  0.22912700  0.49226200  1.0
  O  O8  1  0.72040800  0.72400200  0.50359400  1.0
  O  O9  1  0.23686500  0.22912700  0.00773800  1.0
  O  O10  1  0.76313500  0.77087300  0.99226200  1.0
  O  O11  1  0.27861200  0.77087300  0.50773800  1.0
  O  O12  1  0.27959200  0.27599800  0.49640600  1.0
  O  O13  1  0.27959200  0.78318600  0.00359400  1.0

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