Ca(CuO2)2

High-Entropy Materials HEA Traditional Materials TRA

MP-ID: mp-1041793 · Space group: Pmmn (#59)

Materials Project API

Basic Information

Formula

Ca(CuO2)2

MP-ID

mp-1041793

Elements

Sites

Density

4.5977

g/cm³

Volume

333.96

Å³

Cell a

5.1436

Cell b

5.9137

Cell c

10.9793

α Angle

90.00

β Angle

90.00

γ Angle

90.00

Space Group

Pmmn

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
16.15	5.4896	100.0	(0,0,2)
19.05	4.6578	2.0	(1,0,1)
22.91	3.8810	2.4	(1,1,0)
24.33	3.6591	11.0	(1,1,1)
28.16	3.1690	3.7	(1,1,2)
30.23	2.9568	2.9	(0,2,0)
32.62	2.7448	20.6	(0,0,4)
33.66	2.6626	9.7	(1,1,3)
34.45	2.6032	3.4	(0,2,2)
34.89	2.5718	15.4	(2,0,0)
35.00	2.5635	27.3	(1,2,0)
35.98	2.4963	1.8	(1,2,1)
38.66	2.3289	20.7	(2,0,2)
38.77	2.3227	46.1	(1,2,2)
39.06	2.3058	1.1	(2,1,1)
40.24	2.2410	1.2	(1,1,4)
42.98	2.1042	7.4	(2,0,3)
43.08	2.0996	9.6	(1,2,3)
45.07	2.0117	2.0	(0,2,4)
45.77	1.9825	3.1	(2,1,3)
47.59	1.9109	1.6	(2,2,1)
48.51	1.8767	24.3	(2,0,4)
48.60	1.8735	45.3	(1,2,4)
50.26	1.8154	1.2	(1,3,1)

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Energy Properties

Formation Energy/atom

-1.53126

eV/atom

Energy/atom

-5.81638

eV/atom

Energy above Hull

0.1790

eV/atom

Uncorrected Energy

-5.4238

eV/atom

Volume/atom

11.93

Å³

c/a Ratio

2.1345

Electronic Properties

Metallic

Metal

Band Gap

Direct Gap

CBM

N/A

Magnetic Properties

Magnetic

Yes

Total Mag. Moment

15.7612

μB

Mag. Ordering

Mag. Sites

Magnetization/Volume

0.047190

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

0.443

Family

O-rich Multi-Component

Matrix Element

O · 0.571

Related Tasks

Related computation task IDs (2)

aaachhet aaadzdnx

Citation & References

Materials Project Page

https://materialsproject.org/materials/mp-1041793

Reference Citation

The crystal structure and related material properties of Ca(CuO2)2 were obtained from the Materials Project database (MP-ID: mp-1041793, 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   5.14361900
_cell_length_b   5.91367500
_cell_length_c   10.97926100
_cell_angle_alpha   90.00000000
_cell_angle_beta   90.00000000
_cell_angle_gamma   90.00000000
_symmetry_Int_Tables_number   1
_chemical_formula_structural   Ca(CuO2)2
_chemical_formula_sum   'Ca4 Cu8 O16'
_cell_volume   333.96376949
_cell_formula_units_Z   4
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  0.85518000  0.00000000  0.50000000  1.0
  Ca  Ca1  1  0.14482000  0.50000000  0.00000000  1.0
  Ca  Ca2  1  0.53369300  0.00000000  0.00000000  1.0
  Ca  Ca3  1  0.46630700  0.50000000  0.50000000  1.0
  Cu  Cu4  1  0.50535800  0.50000000  0.23990900  1.0
  Cu  Cu5  1  0.50535800  0.50000000  0.76009100  1.0
  Cu  Cu6  1  0.49464200  0.00000000  0.26009100  1.0
  Cu  Cu7  1  0.49464200  0.00000000  0.73990900  1.0
  Cu  Cu8  1  0.00000000  0.25000000  0.25000000  1.0
  Cu  Cu9  1  0.00000000  0.75000000  0.75000000  1.0
  Cu  Cu10  1  0.00000000  0.75000000  0.25000000  1.0
  Cu  Cu11  1  0.00000000  0.25000000  0.75000000  1.0
  O  O12  1  0.83952500  0.50000000  0.15214200  1.0
  O  O13  1  0.83952500  0.50000000  0.84785800  1.0
  O  O14  1  0.16047500  0.00000000  0.34785800  1.0
  O  O15  1  0.16047500  0.00000000  0.65214200  1.0
  O  O16  1  0.17573800  0.50000000  0.33911900  1.0
  O  O17  1  0.17573800  0.50000000  0.66088100  1.0
  O  O18  1  0.82426200  0.00000000  0.16088100  1.0
  O  O19  1  0.82426200  0.00000000  0.83911900  1.0
  O  O20  1  0.66498800  0.25378700  0.35352900  1.0
  O  O21  1  0.66498800  0.74621300  0.64647100  1.0
  O  O22  1  0.33501200  0.75378700  0.14647100  1.0
  O  O23  1  0.33501200  0.24621300  0.85352900  1.0
  O  O24  1  0.33501200  0.24621300  0.14647100  1.0
  O  O25  1  0.33501200  0.75378700  0.85352900  1.0
  O  O26  1  0.66498800  0.74621300  0.35352900  1.0
  O  O27  1  0.66498800  0.25378700  0.64647100  1.0

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