Sr6Ca2Co5(CuO8)3

High-Entropy Materials HEA

MP-ID: mp-1075901 · Space group: P2 (#3)

Materials Project API

Basic Information

Formula

Sr6Ca2Co5(CuO8)3

MP-ID

mp-1075901

Elements

Sites

Density

5.3024

g/cm³

Volume

461.98

Å³

Cell a

7.8222

Cell b

7.6179

Cell c

7.7528

α Angle

89.95

β Angle

90.00

γ Angle

90.00

Space Group

Point Group

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
11.31	7.8222	3.5	(1,0,0)
16.31	5.4359	2.0	(0,1,1)
16.32	5.4316	1.7	(0,1,-1)
19.89	4.4639	2.7	(1,1,1)
19.90	4.4615	2.7	(1,1,-1)
25.65	3.4733	1.6	(1,0,2)
26.02	3.4245	1.6	(1,2,0)
28.11	3.1747	1.2	(2,1,1)
28.11	3.1739	1.5	(2,1,-1)
32.52	2.7532	100.0	(2,0,2)
32.82	2.7287	97.6	(2,2,0)
32.96	2.7180	48.4	(0,2,2)
32.98	2.7158	48.3	(0,2,-2)
40.41	2.2319	12.4	(2,2,2)
40.44	2.2307	12.4	(2,2,-2)
46.44	1.9555	40.1	(4,0,0)
46.88	1.9382	39.0	(0,0,4)
47.76	1.9045	36.7	(0,4,0)
58.11	1.5874	18.6	(4,2,2)
58.13	1.5869	18.6	(4,2,-2)
58.38	1.5806	18.3	(2,2,4)
58.42	1.5797	18.2	(2,2,-4)
58.95	1.5667	17.7	(2,4,2)
58.99	1.5659	17.7	(2,4,-2)

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Energy Properties

Formation Energy/atom

-1.87101

eV/atom

Energy/atom

-6.39305

eV/atom

Energy above Hull

0.0810

eV/atom

Uncorrected Energy

-5.7761

eV/atom

Volume/atom

11.55

Å³

c/a Ratio

0.9911

Electronic Properties

Metallic

Metal

Band Gap

Direct Gap

CBM

N/A

Magnetic Properties

Magnetic

Yes

Total Mag. Moment

17.5136

μB

Mag. Ordering

Mag. Sites

Magnetization/Volume

0.037910

μB/Å³

Elastic Properties

Elastic data not available

Feature Analysis

Composition Overview

Element Composition (atomic fraction)

Composition Info

Major / Matrix Element

O · 0.600

Element Family

Metalloid-Nonmetal

Solute Fraction

0.400

Interstitial Fraction

0.000

High-Entropy Alloy Features

Composite Radar (normalized)

Element-Class Share

Mix Entropy ΔS/R

1.1951

HEA criterion (>1.0 = high entropy)

Mix Entropy ΔS

9.9356

J/mol·K

Ω Parameter

21.5552

Ω > 1.1 favors solid solution

Atomic Size Mismatch δr

54.785%

δr < 6.6% favors single-phase solid solution

Electronegativity Diff Δχ

1.0296

smaller = more stable mixing

VEC

4.750

valence electron concentration, affects phase stability

Mix Enthalpy ΔH_mix

-0.262

kJ/mol; negative = exothermic mixing

Entropy Norm

0.7425

SS Former

Phase Tendency

Related Tasks

Related computation task IDs (2)

aaacjfud aaaeciqz

Citation & References

Materials Project Page

https://materialsproject.org/materials/mp-1075901

Reference Citation

The crystal structure and related material properties of Sr6Ca2Co5(CuO8)3 were obtained from the Materials Project database (MP-ID: mp-1075901, 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_Sr6Ca2Co5(CuO8)3
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   7.82215600
_cell_length_b   7.61789100
_cell_length_c   7.75283745
_cell_angle_alpha   89.95441664
_cell_angle_beta   90.00000000
_cell_angle_gamma   90.00000000
_symmetry_Int_Tables_number   1
_chemical_formula_structural   Sr6Ca2Co5(CuO8)3
_chemical_formula_sum   'Sr6 Ca2 Co5 Cu3 O24'
_cell_volume   461.97850432
_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
  Sr  Sr0  1  0.24660600  0.24928000  0.24939100  1.0
  Sr  Sr1  1  0.24669100  0.24920400  0.75065800  1.0
  Sr  Sr2  1  0.75308800  0.24899500  0.75062200  1.0
  Sr  Sr3  1  0.24669100  0.75079600  0.24934200  1.0
  Sr  Sr4  1  0.24660600  0.75072000  0.75060900  1.0
  Sr  Sr5  1  0.75308800  0.75100500  0.24937800  1.0
  Ca  Ca6  1  0.75561700  0.24899000  0.24870600  1.0
  Ca  Ca7  1  0.75561700  0.75101000  0.75129400  1.0
  Co  Co8  1  0.50292400  0.00000000  0.50000000  1.0
  Co  Co9  1  0.99837500  0.50000000  0.00000000  1.0
  Co  Co10  1  0.99865600  0.50000000  0.50000000  1.0
  Co  Co11  1  0.50147000  0.50000000  0.00000000  1.0
  Co  Co12  1  0.50163000  0.50000000  0.50000000  1.0
  Cu  Cu13  1  0.99938600  0.00000000  0.00000000  1.0
  Cu  Cu14  1  0.00012500  0.00000000  0.50000000  1.0
  Cu  Cu15  1  0.50102600  0.00000000  0.00000000  1.0
  O  O16  1  0.99590000  0.25809400  0.00262000  1.0
  O  O17  1  0.99609200  0.25741400  0.49750600  1.0
  O  O18  1  0.50396100  0.26081800  0.00258600  1.0
  O  O19  1  0.50338300  0.24059100  0.49888700  1.0
  O  O20  1  0.99590000  0.74190600  0.99738000  1.0
  O  O21  1  0.99609200  0.74258600  0.50249400  1.0
  O  O22  1  0.50396100  0.73918200  0.99741400  1.0
  O  O23  1  0.50338300  0.75940900  0.50111300  1.0
  O  O24  1  0.25060300  0.00000000  0.00000000  1.0
  O  O25  1  0.24943300  0.00000000  0.50000000  1.0
  O  O26  1  0.74954700  0.00000000  0.00000000  1.0
  O  O27  1  0.75154000  0.00000000  0.50000000  1.0
  O  O28  1  0.24983400  0.50000000  0.00000000  1.0
  O  O29  1  0.25075500  0.50000000  0.50000000  1.0
  O  O30  1  0.74993400  0.50000000  0.00000000  1.0
  O  O31  1  0.74945900  0.50000000  0.50000000  1.0
  O  O32  1  0.99319800  0.00484700  0.25019200  1.0
  O  O33  1  0.99319800  0.99515300  0.74980800  1.0
  O  O34  1  0.50459000  0.00322100  0.25054500  1.0
  O  O35  1  0.50459000  0.99677900  0.74945500  1.0
  O  O36  1  0.99475700  0.49778400  0.24956300  1.0
  O  O37  1  0.99475700  0.50221600  0.75043700  1.0
  O  O38  1  0.50376800  0.49785200  0.26564100  1.0
  O  O39  1  0.50376800  0.50214800  0.73435900  1.0

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