Ba2Sr6Co3Cu5O24

High-Entropy Materials HEA

MP-ID: mp-1076264 · Space group: P2 (#3)

Materials Project API

Basic Information

Formula

Ba2Sr6Co3Cu5O24

MP-ID

mp-1076264

Elements

Sites

Density

5.7505

g/cm³

Volume

484.81

Å³

Cell a

7.8658

Cell b

7.8138

Cell c

7.8879

α Angle

89.93

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
11.25	7.8658	2.1	(1,0,0)
15.96	5.5546	1.3	(0,1,1)
15.98	5.5479	1.1	(0,1,-1)
19.56	4.5373	1.8	(1,1,1)
19.58	4.5336	1.8	(1,1,-1)
22.54	3.9440	1.0	(0,0,2)
22.61	3.9329	1.0	(2,0,0)
22.76	3.9069	1.0	(0,2,0)
25.26	3.5256	1.0	(1,0,2)
25.46	3.4991	1.1	(1,2,0)
32.14	2.7849	100.0	(2,0,2)
32.23	2.7773	49.7	(0,2,2)
32.27	2.7739	49.5	(0,2,-2)
32.30	2.7717	98.8	(2,2,0)
39.73	2.2687	16.2	(2,2,2)
39.76	2.2668	16.2	(2,2,-2)
46.03	1.9720	36.2	(0,0,4)
46.16	1.9665	35.7	(4,0,0)
46.49	1.9535	35.0	(0,4,0)
57.32	1.6075	19.0	(2,2,4)
57.37	1.6062	19.0	(2,2,-4)
57.42	1.6049	19.0	(4,2,2)
57.44	1.6042	19.0	(4,2,-2)
57.61	1.5999	18.6	(2,4,2)

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Energy Properties

Formation Energy/atom

-1.79582

eV/atom

Energy/atom

-6.16181

eV/atom

Energy above Hull

0.0615

eV/atom

Uncorrected Energy

-5.6268

eV/atom

Volume/atom

12.12

Å³

c/a Ratio

1.0028

Electronic Properties

Metallic

Metal

Band Gap

Direct Gap

CBM

N/A

Magnetic Properties

Magnetic

Yes

Total Mag. Moment

14.3507

μB

Mag. Ordering

Mag. Sites

Magnetization/Volume

0.029600

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

23.9661

Ω > 1.1 favors solid solution

Atomic Size Mismatch δr

55.922%

δr < 6.6% favors single-phase solid solution

Electronegativity Diff Δχ

1.0379

smaller = more stable mixing

VEC

4.850

valence electron concentration, affects phase stability

Mix Enthalpy ΔH_mix

0.225

kJ/mol; negative = exothermic mixing

Entropy Norm

0.7425

SS Former

Phase Tendency

Related Tasks

Related computation task IDs (3)

aaacjges aaadrxxe aaadztrg

Citation & References

Materials Project Page

https://materialsproject.org/materials/mp-1076264

Reference Citation

The crystal structure and related material properties of Ba2Sr6Co3Cu5O24 were obtained from the Materials Project database (MP-ID: mp-1076264, 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_Ba2Sr6Co3Cu5O24
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   7.86579300
_cell_length_b   7.81382800
_cell_length_c   7.88789778
_cell_angle_alpha   89.93066741
_cell_angle_beta   90.00000000
_cell_angle_gamma   90.00000000
_symmetry_Int_Tables_number   1
_chemical_formula_structural   Ba2Sr6Co3Cu5O24
_chemical_formula_sum   'Ba2 Sr6 Co3 Cu5 O24'
_cell_volume   484.80525199
_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
  Ba  Ba0  1  0.24880300  0.24879200  0.24923300  1.0
  Ba  Ba1  1  0.24880300  0.75120800  0.75076700  1.0
  Sr  Sr2  1  0.75120900  0.24693000  0.24801200  1.0
  Sr  Sr3  1  0.75115400  0.75244400  0.24831800  1.0
  Sr  Sr4  1  0.24861800  0.75206000  0.24855100  1.0
  Sr  Sr5  1  0.75115400  0.24755600  0.75168200  1.0
  Sr  Sr6  1  0.75120900  0.75307000  0.75198800  1.0
  Sr  Sr7  1  0.24861800  0.24794000  0.75144900  1.0
  Co  Co8  1  0.50289000  0.50000000  0.00000000  1.0
  Co  Co9  1  0.99704600  0.50000000  0.50000000  1.0
  Co  Co10  1  0.50231200  0.50000000  0.50000000  1.0
  Cu  Cu11  1  0.99992800  0.00000000  0.00000000  1.0
  Cu  Cu12  1  0.00006100  0.50000000  0.00000000  1.0
  Cu  Cu13  1  0.50061700  0.00000000  0.00000000  1.0
  Cu  Cu14  1  0.99917900  0.00000000  0.50000000  1.0
  Cu  Cu15  1  0.50059700  0.00000000  0.50000000  1.0
  O  O16  1  0.99222500  0.99520400  0.25057400  1.0
  O  O17  1  0.99490100  0.50311200  0.25312900  1.0
  O  O18  1  0.50835200  0.99504900  0.25051900  1.0
  O  O19  1  0.50616500  0.50161700  0.25156600  1.0
  O  O20  1  0.99222500  0.00479600  0.74942600  1.0
  O  O21  1  0.99490100  0.49688800  0.74687100  1.0
  O  O22  1  0.50835200  0.00495100  0.74948100  1.0
  O  O23  1  0.50616500  0.49838300  0.74843400  1.0
  O  O24  1  0.74892300  0.00000000  0.00000000  1.0
  O  O25  1  0.75254100  0.50000000  0.00000000  1.0
  O  O26  1  0.25135600  0.00000000  0.00000000  1.0
  O  O27  1  0.24879900  0.50000000  0.00000000  1.0
  O  O28  1  0.74915600  0.00000000  0.50000000  1.0
  O  O29  1  0.75793600  0.50000000  0.50000000  1.0
  O  O30  1  0.25073000  0.00000000  0.50000000  1.0
  O  O31  1  0.24069800  0.50000000  0.50000000  1.0
  O  O32  1  0.99234400  0.25035800  0.99509000  1.0
  O  O33  1  0.99234400  0.74964200  0.00491000  1.0
  O  O34  1  0.50538400  0.26076700  0.99633900  1.0
  O  O35  1  0.50538400  0.73923300  0.00366100  1.0
  O  O36  1  0.99495100  0.25345800  0.50281500  1.0
  O  O37  1  0.99495100  0.74654200  0.49718500  1.0
  O  O38  1  0.50451100  0.26275000  0.50377800  1.0
  O  O39  1  0.50451100  0.73725000  0.49622200  1.0

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