Ca2Cu9O13

High-Entropy Materials HEA Traditional Materials TRA

MP-ID: mp-1045684 · Space group: C2/m (#12)

Materials Project API

Basic Information

Formula

Ca2Cu9O13

MP-ID

mp-1045684

Elements

Sites

Density

5.7792

g/cm³

Volume

247.12

Å³

Cell a

5.1856

Cell b

5.1856

Cell c

16.3981

α Angle

81.89

β Angle

81.89

γ Angle

34.52

Space Group

C2/m

Point Group

2/m

Crystal System

Monoclinic

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
5.45	16.2182	4.3	(0,0,1)
10.91	8.1091	100.0	(0,0,2)
16.40	5.4061	3.4	(0,0,3)
18.11	4.8978	6.7	(1,1,0)
19.74	4.4967	3.3	(1,1,2)
21.92	4.0546	3.3	(0,0,4)
26.38	3.3780	2.1	(1,1,4)
30.45	2.9355	10.1	(1,0,0)
30.63	2.9186	22.3	(1,1,-4)
30.71	2.9113	3.3	(1,0,1)
30.73	2.9095	13.0	(1,1,5)
31.20	2.8665	5.8	(1,0,-1)
31.96	2.8002	20.4	(1,0,2)
32.91	2.7219	35.3	(1,0,-2)
34.10	2.6290	30.8	(1,0,3)
35.38	2.5373	73.1	(1,1,-5)
35.44	2.5331	45.5	(1,0,-3)
35.48	2.5299	83.7	(1,1,6)
36.28	2.4760	56.0	(2,2,1)
36.70	2.4489	7.6	(2,2,0)
36.74	2.4465	5.6	(2,2,2)
37.00	2.4294	22.7	(1,0,4)
37.96	2.3703	3.6	(2,2,-1)
38.03	2.3659	1.8	(2,2,3)

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Energy Properties

Formation Energy/atom

-1.23831

eV/atom

Energy/atom

-5.62279

eV/atom

Energy above Hull

0.1522

eV/atom

Uncorrected Energy

-5.2507

eV/atom

Volume/atom

10.30

Å³

c/a Ratio

3.1623

Electronic Properties

Metallic

Metal

Band Gap

Direct Gap

CBM

N/A

Magnetic Properties

Magnetic

Yes

Total Mag. Moment

2.2440

μB

Mag. Ordering

FiM

Mag. Sites

Magnetization/Volume

0.009080

μB/Å³

Elastic Properties

Elastic data not available

Feature Analysis

Composition Overview

Element Composition (atomic fraction)

Composition Info

Major / Matrix Element

O · 0.542

Element Family

Metalloid-Nonmetal

Solute Fraction

0.458

Interstitial Fraction

0.000

High-Entropy Alloy Features

Composite Radar (normalized)

Element-Class Share

Mix Entropy ΔS/R

0.9070

HEA criterion (>1.0 = high entropy)

Mix Entropy ΔS

7.5407

J/mol·K

Ω Parameter

2.7226

Ω > 1.1 favors solid solution

Atomic Size Mismatch δr

45.391%

δr < 6.6% favors single-phase solid solution

Electronegativity Diff Δχ

0.8808

smaller = more stable mixing

VEC

6.458

valence electron concentration, affects phase stability

Mix Enthalpy ΔH_mix

-1.750

kJ/mol; negative = exothermic mixing

Entropy Norm

0.8256

SS Former

Phase Tendency

Traditional Material Features

ROM Blended-Feature Radar

Rating & Classification

Tier

Score

0.466

Family

O-rich Multi-Component

Matrix Element

O · 0.542

Related Tasks

Related computation task IDs (2)

aaachmxn aaadxdhw

Citation & References

Materials Project Page

https://materialsproject.org/materials/mp-1045684

Reference Citation

The crystal structure and related material properties of Ca2Cu9O13 were obtained from the Materials Project database (MP-ID: mp-1045684, 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_Ca2Cu9O13
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   5.18558143
_cell_length_b   5.18558143
_cell_length_c   16.39812937
_cell_angle_alpha   81.88936245
_cell_angle_beta   81.88936245
_cell_angle_gamma   34.51711199
_symmetry_Int_Tables_number   1
_chemical_formula_structural   Ca2Cu9O13
_chemical_formula_sum   'Ca2 Cu9 O13'
_cell_volume   247.12343827
_cell_formula_units_Z   1
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  0.78390400  0.78390400  0.22850900  1.0
  Ca  Ca1  1  0.21609600  0.21609600  0.77149100  1.0
  Cu  Cu2  1  0.50000000  0.50000000  0.50000000  1.0
  Cu  Cu3  1  0.35338200  0.35338200  0.03792500  1.0
  Cu  Cu4  1  0.64661800  0.64661800  0.96207500  1.0
  Cu  Cu5  1  0.24852600  0.24852600  0.42141700  1.0
  Cu  Cu6  1  0.75147400  0.75147400  0.57858300  1.0
  Cu  Cu7  1  0.06257900  0.06257900  0.11950400  1.0
  Cu  Cu8  1  0.93742100  0.93742100  0.88049600  1.0
  Cu  Cu9  1  0.00433800  0.00433800  0.33695700  1.0
  Cu  Cu10  1  0.99566200  0.99566200  0.66304300  1.0
  O  O11  1  0.00000000  0.00000000  0.00000000  1.0
  O  O12  1  0.11654600  0.11654600  0.22686700  1.0
  O  O13  1  0.88345400  0.88345400  0.77313300  1.0
  O  O14  1  0.70096000  0.70096000  0.07140700  1.0
  O  O15  1  0.29904000  0.29904000  0.92859300  1.0
  O  O16  1  0.42246700  0.42246700  0.13840900  1.0
  O  O17  1  0.57753300  0.57753300  0.86159100  1.0
  O  O18  1  0.37316600  0.37316600  0.32270300  1.0
  O  O19  1  0.62683400  0.62683400  0.67729700  1.0
  O  O20  1  0.60857100  0.60857100  0.38835400  1.0
  O  O21  1  0.39142900  0.39142900  0.61164600  1.0
  O  O22  1  0.86734800  0.86734800  0.47140700  1.0
  O  O23  1  0.13265200  0.13265200  0.52859300  1.0

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