BaSr7Co6(CuO12)2

High-Entropy Materials HEA

MP-ID: mp-1076681 · Space group: Amm2 (#38)

Materials Project API

Basic Information

Formula

BaSr7Co6(CuO12)2

MP-ID

mp-1076681

Elements

Sites

Density

5.7121

g/cm³

Volume

469.59

Å³

Cell a

7.7625

Cell b

7.7625

Cell c

7.7932

α Angle

90.00

β Angle

90.00

γ Angle

90.11

Space Group

Amm2

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 22)

2θ	d (Å)	I	hkl
32.56	2.7499	100.0	(2,0,2)
32.60	2.7471	25.0	(2,-2,0)
32.66	2.7418	24.8	(2,2,0)
40.16	2.2452	8.5	(2,-2,2)
40.22	2.2424	8.5	(2,2,2)
46.62	1.9483	18.6	(0,0,4)
46.81	1.9406	36.6	(4,0,0)
58.04	1.5892	9.5	(2,-2,4)
58.08	1.5882	9.5	(2,2,4)
58.14	1.5866	18.8	(4,-2,2)
58.22	1.5845	18.7	(4,2,2)
68.21	1.3749	21.1	(4,0,4)
68.29	1.3735	5.3	(4,-4,0)
68.44	1.3709	5.2	(4,4,0)
77.49	1.2317	8.1	(2,0,6)
77.77	1.2281	4.0	(6,-2,0)
77.79	1.2278	8.1	(6,0,2)
77.88	1.2267	4.0	(6,2,0)
82.32	1.1713	1.6	(6,-2,2)
82.43	1.1701	1.6	(6,2,2)
86.74	1.1226	5.3	(4,-4,4)
86.88	1.1212	5.3	(4,4,4)

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Energy Properties

Formation Energy/atom

-1.89599

eV/atom

Energy/atom

-6.48389

eV/atom

Energy above Hull

0.0551

eV/atom

Uncorrected Energy

-5.8260

eV/atom

Volume/atom

11.74

Å³

c/a Ratio

1.0040

Electronic Properties

Metallic

Metal

Band Gap

Direct Gap

CBM

N/A

Magnetic Properties

Magnetic

Yes

Total Mag. Moment

20.2484

μB

Mag. Ordering

Mag. Sites

Magnetization/Volume

0.043120

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

1.1381

HEA criterion (>1.0 = high entropy)

Mix Entropy ΔS

9.4621

J/mol·K

Ω Parameter

30.2119

Ω > 1.1 favors solid solution

Atomic Size Mismatch δr

55.468%

δr < 6.6% favors single-phase solid solution

Electronegativity Diff Δχ

1.0365

smaller = more stable mixing

VEC

4.700

valence electron concentration, affects phase stability

Mix Enthalpy ΔH_mix

0.180

kJ/mol; negative = exothermic mixing

Entropy Norm

0.7071

SS Former

Phase Tendency

Related Tasks

Related computation task IDs (1)

aaadzgty

Citation & References

Materials Project Page

https://materialsproject.org/materials/mp-1076681

Reference Citation

The crystal structure and related material properties of BaSr7Co6(CuO12)2 were obtained from the Materials Project database (MP-ID: mp-1076681, 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…

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Raw CIF Data

# generated using pymatgen
data_BaSr7Co6(CuO12)2
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   7.76248388
_cell_length_b   7.76248388
_cell_length_c   7.79322700
_cell_angle_alpha   90.00000000
_cell_angle_beta   90.00000000
_cell_angle_gamma   90.10913424
_symmetry_Int_Tables_number   1
_chemical_formula_structural   BaSr7Co6(CuO12)2
_chemical_formula_sum   'Ba1 Sr7 Co6 Cu2 O24'
_cell_volume   469.58904971
_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  0.24953400  0.24953400  0.50000000  1.0
  Sr  Sr1  1  0.75038800  0.24914800  0.50000000  1.0
  Sr  Sr2  1  0.75073700  0.24912200  0.00000000  1.0
  Sr  Sr3  1  0.24931500  0.24931500  0.00000000  1.0
  Sr  Sr4  1  0.75073000  0.75073000  0.50000000  1.0
  Sr  Sr5  1  0.75095400  0.75095400  0.00000000  1.0
  Sr  Sr6  1  0.24914800  0.75038800  0.50000000  1.0
  Sr  Sr7  1  0.24912200  0.75073700  0.00000000  1.0
  Co  Co8  1  0.50135700  0.99879600  0.75115100  1.0
  Co  Co9  1  0.50135700  0.99879600  0.24884900  1.0
  Co  Co10  1  0.99879600  0.50135700  0.75115100  1.0
  Co  Co11  1  0.99879600  0.50135700  0.24884900  1.0
  Co  Co12  1  0.50101100  0.50101100  0.75160700  1.0
  Co  Co13  1  0.50101100  0.50101100  0.24839300  1.0
  Cu  Cu14  1  0.99975400  0.99975400  0.75082300  1.0
  Cu  Cu15  1  0.99975400  0.99975400  0.24917700  1.0
  O  O16  1  0.99505900  0.25885000  0.75504100  1.0
  O  O17  1  0.99505900  0.25885000  0.24495900  1.0
  O  O18  1  0.50442700  0.25352200  0.75433700  1.0
  O  O19  1  0.50442700  0.25352200  0.24566300  1.0
  O  O20  1  0.99934100  0.74224300  0.75091100  1.0
  O  O21  1  0.99934100  0.74224300  0.24908900  1.0
  O  O22  1  0.50123100  0.74664500  0.75121100  1.0
  O  O23  1  0.50123100  0.74664500  0.24878900  1.0
  O  O24  1  0.74224300  0.99934100  0.75091100  1.0
  O  O25  1  0.74224300  0.99934100  0.24908900  1.0
  O  O26  1  0.25885000  0.99505900  0.75504100  1.0
  O  O27  1  0.25885000  0.99505900  0.24495900  1.0
  O  O28  1  0.74664500  0.50123100  0.75121100  1.0
  O  O29  1  0.74664500  0.50123100  0.24878900  1.0
  O  O30  1  0.25352200  0.50442700  0.75433700  1.0
  O  O31  1  0.25352200  0.50442700  0.24566300  1.0
  O  O32  1  0.99281500  0.99281500  0.50000000  1.0
  O  O33  1  0.99874000  0.99874000  0.00000000  1.0
  O  O34  1  0.50413600  0.99451300  0.50000000  1.0
  O  O35  1  0.50138300  0.99901400  0.00000000  1.0
  O  O36  1  0.99451300  0.50413600  0.50000000  1.0
  O  O37  1  0.99901400  0.50138300  0.00000000  1.0
  O  O38  1  0.50351500  0.50351500  0.50000000  1.0
  O  O39  1  0.50148500  0.50148500  0.00000000  1.0

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