Ba2Sr2Co(CuO4)3

High-Entropy Materials HEA

MP-ID: mp-1099763 · Space group: Pm (#6)

Materials Project API

Basic Information

Formula

Ba2Sr2Co(CuO4)3

MP-ID

mp-1099763

Elements

Sites

Density

5.9425

g/cm³

Volume

498.21

Å³

Cell a

7.9189

Cell b

7.9290

Cell c

7.9347

α Angle

89.91

β Angle

90.00

γ Angle

90.00

Space Group

Point Group

Crystal System

Monoclinic

Bravais Lattice

Monoclinic P

Stability

Packing Fraction

0.5240

X-ray Diffraction

Diffraction Pattern

Target / Radiation

X-axis: 2θ (°); Y-axis: relative intensity; CuKa ; λ=1.5406 Å

Diffraction Peaks (Top 24)

2θ	d (Å)	I	hkl
11.15	7.9347	1.7	(0,0,1)
15.79	5.6132	1.2	(0,1,1)
15.81	5.6051	2.0	(1,0,1)
19.38	4.5794	1.6	(1,1,1)
19.40	4.5745	1.5	(1,1,-1)
22.41	3.9674	2.7	(0,0,2)
22.43	3.9645	2.6	(0,2,0)
22.46	3.9594	2.6	(2,0,0)
31.89	2.8066	50.2	(0,2,2)
31.93	2.8025	100.0	(2,0,2)
31.94	2.8021	49.9	(0,2,-2)
31.95	2.8015	99.8	(2,2,0)
39.35	2.2897	17.7	(2,2,2)
39.39	2.2873	17.7	(2,2,-2)
45.74	1.9837	34.5	(0,0,4)
45.77	1.9823	34.6	(0,4,0)
45.84	1.9797	34.6	(4,0,0)
56.84	1.6198	19.3	(2,2,4)
56.86	1.6192	19.1	(2,4,2)
56.91	1.6181	19.2	(2,2,-4)
56.92	1.6178	19.1	(4,2,2)
56.93	1.6175	19.0	(2,4,-2)
56.95	1.6169	19.1	(4,2,-2)
66.65	1.4033	10.1	(0,4,4)

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Energy Properties

Formation Energy/atom

-1.74632

eV/atom

Energy/atom

-6.04779

eV/atom

Energy above Hull

0.0783

eV/atom

Uncorrected Energy

-5.5537

eV/atom

Volume/atom

12.46

Å³

c/a Ratio

Electronic Properties

Metallic

Metal

Band Gap

Direct Gap

CBM

N/A

Magnetic Properties

Magnetic

Yes

Total Mag. Moment

12.3706

μB

Mag. Ordering

Mag. Sites

Magnetization/Volume

0.024830

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

1.2014

HEA criterion (>1.0 = high entropy)

Mix Entropy ΔS

9.9882

J/mol·K

Ω Parameter

29.4085

Ω > 1.1 favors solid solution

Atomic Size Mismatch δr

56.827%

δr < 6.6% favors single-phase solid solution

Electronegativity Diff Δχ

1.0425

smaller = more stable mixing

VEC

4.900

valence electron concentration, affects phase stability

Mix Enthalpy ΔH_mix

0.180

kJ/mol; negative = exothermic mixing

Entropy Norm

0.7465

SS Former

Phase Tendency

Related Tasks

Related computation task IDs (2)

aaackoya aaaeclfg

Citation & References

Materials Project Page

https://materialsproject.org/materials/mp-1099763

Reference Citation

The crystal structure and related material properties of Ba2Sr2Co(CuO4)3 were obtained from the Materials Project database (MP-ID: mp-1099763, 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

BibTeX

@article{Horton2025,
  author  = {Horton, Matthew K. and Huck, Patrick and Yang, Ruo Xi and Munro, Jason M. and Dwaraknath, Shyam and Ganose, Alex M. and Kingsbury, Ryan S. and Wen, Mingjian and Shen, Jimmy X. and Mathis, Tyler S. and Kaplan, Aaron D. and Berket, Karlo and Riebesell, Janosh and George, Janine and Rosen, Andrew S. and Spotte-Smith, Evan W. C. and McDermott, Matthew J. and Cohen, Orion A. and Dunn, Alex and Kuner, Matthew C. and Rignanese, Gian-Marco and Petretto, Guido and Waroquiers, David and Griffin, Sinead M. and Neaton, Jeffrey B. and Chrzan, Daryl C. and Asta, Mark and Hautier, Geoffroy and Cholia, Shreyas and Ceder, Gerbrand and Ong, Shyue Ping and Jain, Anubhav and Persson, Kristin A.},
  title   = {Accelerated data-driven materials science with the Materials Project},
  journal = {Nature Materials},
  year    = {2025},
  volume  = {24},
  number  = {10},
  pages   = {1522--1532},
  month   = {oct},
  doi     = {10.1038/s41563-025-02272-0},
  issn    = {1476-4660},
  url     = {https://doi.org/10.1038/s41563-025-02272-0},
  abstract = {The Materials Project was launched formally in 2011 to drive materials discovery forwards through high-throughput computation and open data. More than a decade later, the Materials Project has become an indispensable tool used by more than 600,000 materials researchers around the world. This Perspective describes how the Materials Project, as a data platform and a software ecosystem, has helped to shape research in data-driven materials science. We cover how sustainable software and computational methods have accelerated materials design while becoming more open source and collaborative in nature. Next, we present cases where the Materials Project was used to understand and discover functional materials. We then describe our efforts to meet the needs of an expanding user base, through technical infrastructure updates ranging from data architecture and cloud resources to interactive web applications. Finally, we discuss opportunities to better aid the research community, with the vision that more accessible and easy-to-understand materials data will result in democratized materials knowledge and an increasingly collaborative community.}
}

3D Crystal Structure Rendering

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Raw CIF Data

# generated using pymatgen
data_Ba2Sr2Co(CuO4)3
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   7.91885700
_cell_length_b   7.92900000
_cell_length_c   7.93472133
_cell_angle_alpha   89.90755086
_cell_angle_beta   90.00000000
_cell_angle_gamma   90.00000000
_symmetry_Int_Tables_number   1
_chemical_formula_structural   Ba2Sr2Co(CuO4)3
_chemical_formula_sum   'Ba4 Sr4 Co2 Cu6 O24'
_cell_volume   498.20953120
_cell_formula_units_Z   2
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  0.50000000  0.75103200  0.24808800  1.0
  Ba  Ba1  1  0.50000000  0.24790200  0.24762600  1.0
  Ba  Ba2  1  0.00000000  0.75221600  0.75169200  1.0
  Ba  Ba3  1  0.00000000  0.24879100  0.24851800  1.0
  Sr  Sr4  1  0.50000000  0.75511400  0.75332000  1.0
  Sr  Sr5  1  0.50000000  0.24557600  0.75228400  1.0
  Sr  Sr6  1  0.00000000  0.24472200  0.75400500  1.0
  Sr  Sr7  1  0.00000000  0.75460500  0.24556700  1.0
  Co  Co8  1  0.25010100  0.49991900  0.50465300  1.0
  Co  Co9  1  0.74989900  0.49991900  0.50465300  1.0
  Cu  Cu10  1  0.25001200  0.99993300  0.99974200  1.0
  Cu  Cu11  1  0.24996100  0.49996600  0.00028800  1.0
  Cu  Cu12  1  0.24995200  0.99971100  0.50060900  1.0
  Cu  Cu13  1  0.74998800  0.99993300  0.99974200  1.0
  Cu  Cu14  1  0.75003900  0.49996600  0.00028800  1.0
  Cu  Cu15  1  0.75004800  0.99971100  0.50060900  1.0
  O  O16  1  0.50000000  0.99987600  0.98605200  1.0
  O  O17  1  0.50000000  0.50019300  0.98493900  1.0
  O  O18  1  0.50000000  0.00005700  0.51497500  1.0
  O  O19  1  0.50000000  0.50000100  0.50576100  1.0
  O  O20  1  0.00000000  0.00127400  0.99575800  1.0
  O  O21  1  0.00000000  0.49927100  0.99764400  1.0
  O  O22  1  0.00000000  0.00159300  0.50461100  1.0
  O  O23  1  0.00000000  0.49921000  0.50460800  1.0
  O  O24  1  0.25487300  0.00513300  0.74857200  1.0
  O  O25  1  0.25276900  0.49790400  0.74315400  1.0
  O  O26  1  0.24395400  0.99366400  0.25158800  1.0
  O  O27  1  0.24629700  0.50322600  0.25939000  1.0
  O  O28  1  0.74512700  0.00513300  0.74857200  1.0
  O  O29  1  0.74723100  0.49790400  0.74315400  1.0
  O  O30  1  0.75604600  0.99366400  0.25158800  1.0
  O  O31  1  0.75370300  0.50322600  0.25939000  1.0
  O  O32  1  0.25112000  0.74818300  0.99621900  1.0
  O  O33  1  0.24987700  0.25187800  0.98579100  1.0
  O  O34  1  0.25066700  0.74208500  0.50369700  1.0
  O  O35  1  0.24981900  0.25768400  0.50857200  1.0
  O  O36  1  0.74888000  0.74818300  0.99621900  1.0
  O  O37  1  0.75012300  0.25187800  0.98579100  1.0
  O  O38  1  0.74933300  0.74208500  0.50369700  1.0
  O  O39  1  0.75018100  0.25768400  0.50857200  1.0

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