BaSr3Co2(CuO6)2

High-Entropy Materials HEA

MP-ID: mp-1076528 · Space group: Cmm2 (#35)

Materials Project API

Basic Information

Formula

BaSr3Co2(CuO6)2

MP-ID

mp-1076528

Elements

Sites

Density

5.7612

g/cm³

Volume

482.57

Å³

Cell a

7.8403

Cell b

7.8403

Cell c

7.8506

α Angle

90.00

β Angle

90.00

γ Angle

90.10

Space Group

Cmm2

Point Group

mm2

Crystal System

Orthorhombic

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
11.27	7.8506	1.2	(0,0,1)
22.68	3.9201	1.2	(2,0,0)
25.40	3.5072	1.1	(2,0,1)
32.27	2.7743	25.1	(2,-2,0)
32.27	2.7738	100.0	(2,0,2)
32.32	2.7696	25.0	(2,2,0)
39.79	2.2656	8.4	(2,-2,2)
39.83	2.2630	8.4	(2,2,2)
46.26	1.9627	18.0	(0,0,4)
46.32	1.9601	36.0	(4,0,0)
57.52	1.6023	9.5	(2,-2,4)
57.54	1.6017	18.9	(4,-2,2)
57.56	1.6013	9.5	(2,2,4)
57.62	1.5998	18.9	(4,2,2)
67.53	1.3872	5.2	(4,-4,0)
67.54	1.3869	20.7	(4,0,4)
67.66	1.3848	5.2	(4,4,0)
76.80	1.2411	8.0	(2,0,6)
76.86	1.2403	4.0	(6,-2,0)
76.90	1.2398	8.1	(6,0,2)
76.95	1.2390	4.0	(6,2,0)
81.36	1.1827	1.6	(6,-2,2)
81.46	1.1816	1.6	(6,2,2)
85.77	1.1328	5.1	(4,-4,4)

Get direct link

Energy Properties

Formation Energy/atom

-1.81822

eV/atom

Energy/atom

-6.26007

eV/atom

Energy above Hull

0.0730

eV/atom

Uncorrected Energy

-5.6841

eV/atom

Volume/atom

12.06

Å³

c/a Ratio

1.0013

Electronic Properties

Metallic

Metal

Band Gap

Direct Gap

CBM

N/A

Magnetic Properties

Magnetic

Yes

Total Mag. Moment

16.3248

μB

Mag. Ordering

Mag. Sites

Magnetization/Volume

0.033830

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

23.0136

Ω > 1.1 favors solid solution

Atomic Size Mismatch δr

55.932%

δr < 6.6% favors single-phase solid solution

Electronegativity Diff Δχ

1.0382

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

0.7465

SS Former

Phase Tendency

Related Tasks

Related computation task IDs (1)

aaaeczjd

Citation & References

Materials Project Page

https://materialsproject.org/materials/mp-1076528

Reference Citation

The crystal structure and related material properties of BaSr3Co2(CuO6)2 were obtained from the Materials Project database (MP-ID: mp-1076528, 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

Loading 3D structure…

Style: Ball & Stick | Drag to rotate · Scroll to zoom · Right-click to pan

Raw CIF Data

# generated using pymatgen
data_BaSr3Co2(CuO6)2
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   7.84025723
_cell_length_b   7.84025723
_cell_length_c   7.85059900
_cell_angle_alpha   90.00000000
_cell_angle_beta   90.00000000
_cell_angle_gamma   90.09861586
_symmetry_Int_Tables_number   1
_chemical_formula_structural   BaSr3Co2(CuO6)2
_chemical_formula_sum   'Ba2 Sr6 Co4 Cu4 O24'
_cell_volume   482.57272785
_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  0.75168200  0.75168200  0.75294200  1.0
  Ba  Ba1  1  0.24831800  0.24831800  0.75294200  1.0
  Sr  Sr2  1  0.75370600  0.75370600  0.24534200  1.0
  Sr  Sr3  1  0.24657700  0.75342300  0.24573700  1.0
  Sr  Sr4  1  0.24649200  0.75350800  0.75490400  1.0
  Sr  Sr5  1  0.75342300  0.24657700  0.24573700  1.0
  Sr  Sr6  1  0.24629400  0.24629400  0.24534200  1.0
  Sr  Sr7  1  0.75350800  0.24649200  0.75490400  1.0
  Co  Co8  1  0.50000000  0.00000000  0.49658100  1.0
  Co  Co9  1  0.50000000  0.50000000  0.00194600  1.0
  Co  Co10  1  0.00000000  0.50000000  0.49658100  1.0
  Co  Co11  1  0.50000000  0.50000000  0.49678100  1.0
  Cu  Cu12  1  0.00000000  0.00000000  0.00096200  1.0
  Cu  Cu13  1  0.50000000  0.00000000  0.00086000  1.0
  Cu  Cu14  1  0.00000000  0.00000000  0.49878700  1.0
  Cu  Cu15  1  0.00000000  0.50000000  0.00086000  1.0
  O  O16  1  0.00560400  0.74871900  0.00733900  1.0
  O  O17  1  0.49668600  0.74672300  0.00549500  1.0
  O  O18  1  0.00393800  0.74354200  0.49443100  1.0
  O  O19  1  0.49645700  0.74578400  0.49533200  1.0
  O  O20  1  0.99439600  0.25128100  0.00733900  1.0
  O  O21  1  0.50331400  0.25327700  0.00549500  1.0
  O  O22  1  0.99606200  0.25645800  0.49443100  1.0
  O  O23  1  0.50354300  0.25421600  0.49533200  1.0
  O  O24  1  0.00000000  0.00000000  0.25191300  1.0
  O  O25  1  0.50000000  0.00000000  0.25421000  1.0
  O  O26  1  0.00000000  0.00000000  0.74832900  1.0
  O  O27  1  0.50000000  0.00000000  0.74360800  1.0
  O  O28  1  0.00000000  0.50000000  0.25421000  1.0
  O  O29  1  0.50000000  0.50000000  0.24618300  1.0
  O  O30  1  0.00000000  0.50000000  0.74360800  1.0
  O  O31  1  0.50000000  0.50000000  0.75634400  1.0
  O  O32  1  0.74871900  0.00560400  0.00733900  1.0
  O  O33  1  0.25128100  0.99439600  0.00733900  1.0
  O  O34  1  0.74354200  0.00393800  0.49443100  1.0
  O  O35  1  0.25645800  0.99606200  0.49443100  1.0
  O  O36  1  0.74672300  0.49668600  0.00549500  1.0
  O  O37  1  0.25327700  0.50331400  0.00549500  1.0
  O  O38  1  0.74578400  0.49645700  0.49533200  1.0
  O  O39  1  0.25421600  0.50354300  0.49533200  1.0

Get direct link