BaSr7Fe6(CoO12)2

High-Entropy Materials HEA

MP-ID: mp-1099936 · Space group: Amm2 (#38)

Materials Project API

Basic Information

Formula

BaSr7Fe6(CoO12)2

MP-ID

mp-1099936

Elements

Sites

Density

5.4665

g/cm³

Volume

482.25

Å³

Cell a

7.8215

Cell b

7.8215

Cell c

7.8831

α Angle

90.00

β Angle

90.00

γ Angle

90.20

Space Group

Amm2

Point Group

mm2

Crystal System

Orthorhombic

Bravais Lattice

Orthorhombic 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
22.74	3.9107	1.4	(2,0,0)
32.25	2.7761	100.0	(2,0,2)
32.32	2.7701	24.9	(2,-2,0)
32.43	2.7605	24.6	(2,2,0)
39.77	2.2664	10.0	(2,-2,2)
39.87	2.2611	10.0	(2,2,2)
46.06	1.9708	19.1	(0,0,4)
46.44	1.9554	37.1	(4,0,0)
57.38	1.6059	9.5	(2,-2,4)
57.45	1.6040	9.5	(2,2,4)
57.59	1.6005	18.7	(4,-2,2)
57.74	1.5968	18.6	(4,2,2)
67.48	1.3881	21.6	(4,0,4)
67.64	1.3851	5.3	(4,-4,0)
67.91	1.3803	5.3	(4,4,0)
76.49	1.2454	8.2	(2,0,6)
77.03	1.2380	4.0	(6,-2,0)
77.06	1.2377	8.0	(6,0,2)
77.22	1.2354	4.0	(6,2,0)
81.00	1.1871	1.0	(2,-2,6)
81.06	1.1863	1.0	(2,2,6)
81.49	1.1811	2.0	(6,-2,2)
81.68	1.1788	1.9	(6,2,2)
85.74	1.1332	5.4	(4,-4,4)

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Energy Properties

Formation Energy/atom

-2.14314

eV/atom

Energy/atom

-7.08323

eV/atom

Energy above Hull

0.0326

eV/atom

Uncorrected Energy

-6.2507

eV/atom

Volume/atom

12.06

Å³

c/a Ratio

Electronic Properties

Metallic

Metal

Band Gap

Direct Gap

CBM

N/A

Magnetic Properties

Magnetic

Yes

Total Mag. Moment

31.6207

μB

Mag. Ordering

Mag. Sites

Magnetization/Volume

0.065570

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

189.7717

Ω > 1.1 favors solid solution

Atomic Size Mismatch δr

55.465%

δr < 6.6% favors single-phase solid solution

Electronegativity Diff Δχ

1.0427

smaller = more stable mixing

VEC

4.450

valence electron concentration, affects phase stability

Mix Enthalpy ΔH_mix

-0.030

kJ/mol; negative = exothermic mixing

Entropy Norm

0.7071

SS Former

Phase Tendency

Related Tasks

Related computation task IDs (1)

aaadzwsh

Citation & References

Materials Project Page

https://materialsproject.org/materials/mp-1099936

Reference Citation

The crystal structure and related material properties of BaSr7Fe6(CoO12)2 were obtained from the Materials Project database (MP-ID: mp-1099936, 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_BaSr7Fe6(CoO12)2
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   7.82150453
_cell_length_b   7.82150453
_cell_length_c   7.88309700
_cell_angle_alpha   90.00000000
_cell_angle_beta   90.00000000
_cell_angle_gamma   90.19960051
_symmetry_Int_Tables_number   1
_chemical_formula_structural   BaSr7Fe6(CoO12)2
_chemical_formula_sum   'Ba1 Sr7 Fe6 Co2 O24'
_cell_volume   482.25288806
_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  0.25200300  0.74799700  0.50000000  1.0
  Sr  Sr1  1  0.25193600  0.25170300  0.50000000  1.0
  Sr  Sr2  1  0.74824700  0.25175300  0.50000000  1.0
  Sr  Sr3  1  0.74829700  0.74806400  0.50000000  1.0
  Sr  Sr4  1  0.25201200  0.25193000  0.00000000  1.0
  Sr  Sr5  1  0.74794200  0.25205800  0.00000000  1.0
  Sr  Sr6  1  0.25192300  0.74807700  0.00000000  1.0
  Sr  Sr7  1  0.74807000  0.74798800  0.00000000  1.0
  Fe  Fe8  1  0.99904700  0.00095300  0.75102900  1.0
  Fe  Fe9  1  0.50100700  0.00144100  0.75097100  1.0
  Fe  Fe10  1  0.99855900  0.49899300  0.75097100  1.0
  Fe  Fe11  1  0.99904700  0.00095300  0.24897100  1.0
  Fe  Fe12  1  0.50100700  0.00144100  0.24902900  1.0
  Fe  Fe13  1  0.99855900  0.49899300  0.24902900  1.0
  Co  Co14  1  0.50109000  0.49891000  0.75152400  1.0
  Co  Co15  1  0.50109000  0.49891000  0.24847600  1.0
  O  O16  1  0.99602400  0.00397600  0.50000000  1.0
  O  O17  1  0.50418800  0.00440700  0.50000000  1.0
  O  O18  1  0.99559300  0.49581200  0.50000000  1.0
  O  O19  1  0.50400900  0.49599100  0.50000000  1.0
  O  O20  1  0.99920100  0.00079900  0.00000000  1.0
  O  O21  1  0.50090600  0.00067100  0.00000000  1.0
  O  O22  1  0.99932900  0.49909400  0.00000000  1.0
  O  O23  1  0.50078600  0.49921400  0.00000000  1.0
  O  O24  1  0.99926200  0.25108900  0.75080700  1.0
  O  O25  1  0.50167200  0.25894300  0.75066400  1.0
  O  O26  1  0.99575400  0.74888100  0.75409300  1.0
  O  O27  1  0.50312600  0.74083600  0.75424300  1.0
  O  O28  1  0.99926200  0.25108900  0.24919300  1.0
  O  O29  1  0.50167200  0.25894300  0.24933600  1.0
  O  O30  1  0.99575400  0.74888100  0.24590700  1.0
  O  O31  1  0.50312600  0.74083600  0.24575700  1.0
  O  O32  1  0.25111900  0.00424600  0.75409300  1.0
  O  O33  1  0.74891100  0.00073800  0.75080700  1.0
  O  O34  1  0.25916400  0.49687400  0.75424300  1.0
  O  O35  1  0.74105700  0.49832800  0.75066400  1.0
  O  O36  1  0.25111900  0.00424600  0.24590700  1.0
  O  O37  1  0.74891100  0.00073800  0.24919300  1.0
  O  O38  1  0.25916400  0.49687400  0.24575700  1.0
  O  O39  1  0.74105700  0.49832800  0.24933600  1.0

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