Ba7SrCoCu7O24

High-Entropy Materials HEA

MP-ID: mp-1076342 · Space group: R3m (#160)

Materials Project API

Basic Information

Formula

Ba7SrCoCu7O24

MP-ID

mp-1076342

Elements

Sites

Density

6.3005

g/cm³

Volume

510.42

Å³

Cell a

7.9918

Cell b

7.9918

Cell c

7.9918

α Angle

90.03

β Angle

90.03

γ Angle

90.03

Space Group

R3m

Point Group

Crystal System

Trigonal

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
22.25	3.9959	11.7	(2,0,0)
31.66	2.8262	100.0	(2,0,-2)
31.67	2.8248	99.8	(2,2,0)
39.04	2.3074	19.9	(2,2,-2)
39.06	2.3059	6.6	(2,2,2)
45.39	1.9979	66.0	(4,0,0)
51.10	1.7874	3.2	(4,0,-2)
51.12	1.7867	3.2	(4,2,0)
56.39	1.6317	19.3	(4,-2,-2)
56.40	1.6314	12.8	(4,2,-2)
56.40	1.6314	25.7	(4,-2,2)
56.43	1.6307	19.2	(4,2,2)
66.13	1.4131	19.5	(4,0,-4)
66.16	1.4124	19.5	(4,4,0)
70.71	1.3322	1.0	(4,-2,-4)
70.73	1.3320	1.6	(4,4,-2)
75.18	1.2638	16.5	(6,0,-2)
75.21	1.2634	16.5	(6,2,0)
79.54	1.2051	2.1	(6,-2,-2)
79.56	1.2049	2.8	(6,2,-2)
79.56	1.2049	1.4	(2,-2,6)
79.59	1.2044	1.4	(6,2,2)
83.86	1.1537	9.7	(4,4,-4)
83.92	1.1530	3.2	(4,4,4)

Get direct link

Energy Properties

Formation Energy/atom

-1.69491

eV/atom

Energy/atom

-5.93752

eV/atom

Energy above Hull

0.0913

eV/atom

Uncorrected Energy

-5.4844

eV/atom

Volume/atom

12.76

Å³

c/a Ratio

1.0000

Electronic Properties

Metallic

Metal

Band Gap

Direct Gap

CBM

N/A

Magnetic Properties

Magnetic

Yes

Total Mag. Moment

10.3948

μB

Mag. Ordering

Mag. Sites

Magnetization/Volume

0.020370

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

1.1010

HEA criterion (>1.0 = high entropy)

Mix Entropy ΔS

9.1535

J/mol·K

Ω Parameter

44.9813

Ω > 1.1 favors solid solution

Atomic Size Mismatch δr

58.087%

δr < 6.6% favors single-phase solid solution

Electronegativity Diff Δχ

1.0494

smaller = more stable mixing

VEC

4.950

valence electron concentration, affects phase stability

Mix Enthalpy ΔH_mix

0.105

kJ/mol; negative = exothermic mixing

Entropy Norm

0.6841

SS Former

Phase Tendency

Related Tasks

Related computation task IDs (1)

aaadzxdq

Citation & References

Materials Project Page

https://materialsproject.org/materials/mp-1076342

Reference Citation

The crystal structure and related material properties of Ba7SrCoCu7O24 were obtained from the Materials Project database (MP-ID: mp-1076342, 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_Ba7SrCoCu7O24
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   7.99176208
_cell_length_b   7.99176208
_cell_length_c   7.99176180
_cell_angle_alpha   90.02719648
_cell_angle_beta   90.02719648
_cell_angle_gamma   90.02719280
_symmetry_Int_Tables_number   1
_chemical_formula_structural   Ba7SrCoCu7O24
_chemical_formula_sum   'Ba7 Sr1 Co1 Cu7 O24'
_cell_volume   510.41975696
_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  0.75103300  0.24903500  0.75103300  1.0
  Ba  Ba1  1  0.75116900  0.24911000  0.24911000  1.0
  Ba  Ba2  1  0.75085900  0.75085900  0.75085900  1.0
  Ba  Ba3  1  0.75103300  0.75103300  0.24903500  1.0
  Ba  Ba4  1  0.24911000  0.24911000  0.75116900  1.0
  Ba  Ba5  1  0.24903500  0.75103300  0.75103300  1.0
  Ba  Ba6  1  0.24911000  0.75116900  0.24911000  1.0
  Sr  Sr7  1  0.24794600  0.24794600  0.24794600  1.0
  Co  Co8  1  0.49854300  0.49854300  0.49854300  1.0
  Cu  Cu9  1  0.49995600  0.00011500  0.00011500  1.0
  Cu  Cu10  1  0.49971100  0.99989500  0.49971100  1.0
  Cu  Cu11  1  0.49971100  0.49971100  0.99989500  1.0
  Cu  Cu12  1  0.00022800  0.00022800  0.00022800  1.0
  Cu  Cu13  1  0.00011500  0.00011500  0.49995600  1.0
  Cu  Cu14  1  0.00011500  0.49995600  0.00011500  1.0
  Cu  Cu15  1  0.99989500  0.49971100  0.49971100  1.0
  O  O16  1  0.75038400  0.00079500  0.00079500  1.0
  O  O17  1  0.74887700  0.00061200  0.49923400  1.0
  O  O18  1  0.74887700  0.49923400  0.00061200  1.0
  O  O19  1  0.74173500  0.49921400  0.49921400  1.0
  O  O20  1  0.24970200  0.00576000  0.00576000  1.0
  O  O21  1  0.25113000  0.00590200  0.49419600  1.0
  O  O22  1  0.25113000  0.49419600  0.00590200  1.0
  O  O23  1  0.25735200  0.49590800  0.49590800  1.0
  O  O24  1  0.49419600  0.25113000  0.00590200  1.0
  O  O25  1  0.49590800  0.25735200  0.49590800  1.0
  O  O26  1  0.49923400  0.74887700  0.00061200  1.0
  O  O27  1  0.49921400  0.74173500  0.49921400  1.0
  O  O28  1  0.00576000  0.24970200  0.00576000  1.0
  O  O29  1  0.00590200  0.25113000  0.49419600  1.0
  O  O30  1  0.00079500  0.75038400  0.00079500  1.0
  O  O31  1  0.00061200  0.74887700  0.49923400  1.0
  O  O32  1  0.49923400  0.00061200  0.74887700  1.0
  O  O33  1  0.49419600  0.00590200  0.25113000  1.0
  O  O34  1  0.49921400  0.49921400  0.74173500  1.0
  O  O35  1  0.49590800  0.49590800  0.25735200  1.0
  O  O36  1  0.00079500  0.00079500  0.75038400  1.0
  O  O37  1  0.00576000  0.00576000  0.24970200  1.0
  O  O38  1  0.00061200  0.49923400  0.74887700  1.0
  O  O39  1  0.00590200  0.49419600  0.25113000  1.0

Get direct link