Ba3Sr5Co4(CuO6)4

High-Entropy Materials HEA

MP-ID: mp-1075989 · Space group: Cm (#8)

Materials Project API

Basic Information

Formula

Ba3Sr5Co4(CuO6)4

MP-ID

mp-1075989

Elements

Sites

Density

5.8165

g/cm³

Volume

492.17

Å³

Cell a

7.9319

Cell b

7.9319

Cell c

7.8229

α Angle

89.98

β Angle

89.98

γ Angle

89.96

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
11.16	7.9319	1.3	(1,0,0)
11.31	7.8229	4.1	(0,0,1)
22.42	3.9659	4.1	(2,0,0)
22.73	3.9114	2.0	(0,0,2)
25.17	3.5378	2.5	(2,0,1)
25.18	3.5369	2.3	(2,0,-1)
31.90	2.8054	50.9	(2,2,0)
31.92	2.8033	50.8	(2,-2,0)
32.14	2.7853	100.0	(2,0,2)
32.15	2.7844	99.9	(2,0,-2)
33.97	2.6390	1.1	(2,-2,1)
34.39	2.6076	1.1	(0,0,3)
39.52	2.2801	8.9	(2,2,2)
39.54	2.2792	8.9	(2,2,-2)
39.55	2.2786	17.8	(2,-2,2)
45.76	1.9830	72.1	(4,0,0)
46.43	1.9557	34.0	(0,0,4)
56.99	1.6160	19.3	(4,2,2)
57.01	1.6155	19.3	(4,2,-2)
57.02	1.6150	19.2	(4,-2,2)
57.03	1.6149	19.2	(4,-2,-2)
57.43	1.6047	9.4	(2,2,4)
57.45	1.6040	9.4	(2,2,-4)
57.45	1.6040	18.8	(2,-2,4)

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Energy Properties

Formation Energy/atom

-1.81610

eV/atom

Energy/atom

-6.26361

eV/atom

Energy above Hull

0.0786

eV/atom

Uncorrected Energy

-5.6876

eV/atom

Volume/atom

12.30

Å³

c/a Ratio

0.9863

Electronic Properties

Metallic

Metal

Band Gap

Direct Gap

CBM

N/A

Magnetic Properties

Magnetic

Yes

Total Mag. Moment

16.2462

μB

Mag. Ordering

Mag. Sites

Magnetization/Volume

0.033010

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

1.2212

HEA criterion (>1.0 = high entropy)

Mix Entropy ΔS

10.1532

J/mol·K

Ω Parameter

23.3409

Ω > 1.1 favors solid solution

Atomic Size Mismatch δr

56.398%

δr < 6.6% favors single-phase solid solution

Electronegativity Diff Δχ

1.0407

smaller = more stable mixing

VEC

4.800

valence electron concentration, affects phase stability

Mix Enthalpy ΔH_mix

0.240

kJ/mol; negative = exothermic mixing

Entropy Norm

0.7588

SS Former

Phase Tendency

Related Tasks

Related computation task IDs (2)

aaacjfuk aaadzxeo

Citation & References

Materials Project Page

https://materialsproject.org/materials/mp-1075989

Reference Citation

The crystal structure and related material properties of Ba3Sr5Co4(CuO6)4 were obtained from the Materials Project database (MP-ID: mp-1075989, 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_Ba3Sr5Co4(CuO6)4
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   7.93189022
_cell_length_b   7.93189022
_cell_length_c   7.82285377
_cell_angle_alpha   89.98205883
_cell_angle_beta   89.98205883
_cell_angle_gamma   89.95887227
_symmetry_Int_Tables_number   1
_chemical_formula_structural   Ba3Sr5Co4(CuO6)4
_chemical_formula_sum   'Ba3 Sr5 Co4 Cu4 O24'
_cell_volume   492.17375005
_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  0.75200900  0.24815300  0.75149900  1.0
  Ba  Ba1  1  0.24817000  0.24817000  0.75156200  1.0
  Ba  Ba2  1  0.24815300  0.75200900  0.75149900  1.0
  Sr  Sr3  1  0.75378000  0.24557700  0.24818400  1.0
  Sr  Sr4  1  0.24676800  0.24676800  0.24835600  1.0
  Sr  Sr5  1  0.75324600  0.75324600  0.24873300  1.0
  Sr  Sr6  1  0.24557700  0.75378000  0.24818400  1.0
  Sr  Sr7  1  0.75321100  0.75321100  0.75211300  1.0
  Co  Co8  1  0.50144600  0.99824200  0.49646300  1.0
  Co  Co9  1  0.50267600  0.50267600  0.00244400  1.0
  Co  Co10  1  0.99824200  0.50144600  0.49646300  1.0
  Co  Co11  1  0.50089300  0.50089300  0.49375600  1.0
  Cu  Cu12  1  0.99977200  0.99977200  0.00080300  1.0
  Cu  Cu13  1  0.50064700  0.99999200  0.00151600  1.0
  Cu  Cu14  1  0.99984900  0.99984900  0.49823600  1.0
  Cu  Cu15  1  0.99999200  0.50064700  0.00151600  1.0
  O  O16  1  0.99892200  0.25165700  0.01413200  1.0
  O  O17  1  0.50146000  0.25008800  0.01023500  1.0
  O  O18  1  0.99927200  0.25134400  0.48792100  1.0
  O  O19  1  0.50028100  0.26278000  0.49101400  1.0
  O  O20  1  0.99385000  0.74841700  0.00983300  1.0
  O  O21  1  0.50419500  0.75087800  0.00654600  1.0
  O  O22  1  0.99467500  0.74896700  0.49266500  1.0
  O  O23  1  0.50449300  0.73837000  0.49377800  1.0
  O  O24  1  0.99724700  0.99724700  0.24979600  1.0
  O  O25  1  0.50051100  0.99936300  0.26062800  1.0
  O  O26  1  0.99268900  0.99268900  0.74938600  1.0
  O  O27  1  0.50557800  0.99555500  0.73623500  1.0
  O  O28  1  0.99936300  0.50051100  0.26062800  1.0
  O  O29  1  0.50166900  0.50166900  0.23471400  1.0
  O  O30  1  0.99555500  0.50557800  0.73623500  1.0
  O  O31  1  0.50331100  0.50331100  0.76880000  1.0
  O  O32  1  0.74841700  0.99385000  0.00983300  1.0
  O  O33  1  0.25165700  0.99892200  0.01413200  1.0
  O  O34  1  0.74896700  0.99467500  0.49266500  1.0
  O  O35  1  0.25134400  0.99927200  0.48792100  1.0
  O  O36  1  0.75087800  0.50419500  0.00654600  1.0
  O  O37  1  0.25008800  0.50146000  0.01023500  1.0
  O  O38  1  0.73837000  0.50449300  0.49377800  1.0
  O  O39  1  0.26278000  0.50028100  0.49101400  1.0

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