Ba8(CoO3)7

High-Entropy Materials HEA Traditional Materials TRA

MP-ID: mp-30201 · Space group: Fdd2 (#43)

Materials Project API

Basic Information

Formula

Ba8(CoO3)7

MP-ID

mp-30201

Elements

Sites

Density

5.9271

g/cm³

Volume

1,034.99

Å³

Cell a

13.3854

Cell b

11.6378

Cell c

10.5672

α Angle

73.97

β Angle

56.68

γ Angle

49.35

Space Group

Fdd2

Point Group

mm2

Crystal System

Orthorhombic

Bravais Lattice

Orthorhombic F

Stability

Packing Fraction

0.7400

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
10.10	8.7566	1.9	(1,0,0)
25.46	3.4979	1.3	(3,1,0)
26.78	3.3285	1.0	(3,0,2)
26.86	3.3190	100.0	(3,0,1)
26.88	3.3168	49.2	(4,2,2)
30.68	2.9141	46.8	(0,2,2)
30.73	2.9094	93.1	(3,2,-1)
35.59	2.5223	2.0	(2,0,-2)
38.97	2.3113	4.3	(5,1,3)
40.33	2.2361	1.2	(5,3,0)
40.95	2.2037	12.6	(4,0,4)
41.24	2.1892	51.9	(4,0,0)
41.29	2.1865	26.8	(6,4,2)
42.33	2.1353	1.3	(4,1,-1)
43.04	2.1018	3.9	(4,-1,2)
43.06	2.1007	4.1	(6,2,3)
43.90	2.0623	1.2	(3,-1,-1)
43.98	2.0590	1.3	(6,4,1)
44.89	2.0194	10.2	(5,0,3)
44.90	2.0189	5.4	(6,2,4)
44.97	2.0159	6.2	(5,0,2)
47.65	1.9085	1.5	(4,0,-1)
48.65	1.8715	2.3	(6,1,2)
48.67	1.8707	2.1	(7,3,3)

Get direct link

Energy Properties

Formation Energy/atom

-2.08956

eV/atom

Energy/atom

-6.78936

eV/atom

Energy above Hull

0.0245

eV/atom

Uncorrected Energy

-6.0701

eV/atom

Volume/atom

14.37

Å³

c/a Ratio

Electronic Properties

Metallic

Metal

Band Gap

Direct Gap

CBM

N/A

Magnetic Properties

Magnetic

Yes

Total Mag. Moment

1.9974

μB

Mag. Ordering

FiM

Mag. Sites

Magnetization/Volume

0.001930

μB/Å³

Elastic Properties

Elastic data not available

Feature Analysis

Composition Overview

Element Composition (atomic fraction)

Composition Info

Major / Matrix Element

O · 0.583

Element Family

Metalloid-Nonmetal

Solute Fraction

0.417

Interstitial Fraction

0.000

High-Entropy Alloy Features

Composite Radar (normalized)

Element-Class Share

Mix Entropy ΔS/R

0.9671

HEA criterion (>1.0 = high entropy)

Mix Entropy ΔS

8.0403

J/mol·K

Ω Parameter

0.0000

Ω > 1.1 favors solid solution

Atomic Size Mismatch δr

58.644%

δr < 6.6% favors single-phase solid solution

Electronegativity Diff Δχ

1.0776

smaller = more stable mixing

VEC

4.528

valence electron concentration, affects phase stability

Mix Enthalpy ΔH_mix

0.000

kJ/mol; negative = exothermic mixing

Entropy Norm

0.8803

SS Former

Phase Tendency

Traditional Material Features

ROM Blended-Feature Radar

Rating & Classification

Tier

Score

0.504

Family

O-rich Multi-Component

Matrix Element

O · 0.583

Related Tasks

Related computation task IDs (1)

aaacxltt

Citation & References

Materials Project Page

https://materialsproject.org/materials/mp-30201

Reference Citation

The crystal structure and related material properties of Ba8(CoO3)7 were obtained from the Materials Project database (MP-ID: mp-30201, 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

Loading 3D structure…

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

Raw CIF Data

# generated using pymatgen
data_Ba8(CoO3)7
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   13.38539147
_cell_length_b   11.63777178
_cell_length_c   10.56717092
_cell_angle_alpha   73.96624211
_cell_angle_beta   56.68007409
_cell_angle_gamma   49.35368380
_symmetry_Int_Tables_number   1
_chemical_formula_structural   Ba8(CoO3)7
_chemical_formula_sum   'Ba16 Co14 O42'
_cell_volume   1034.98554678
_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  0.29804200  0.03221700  0.46925100  1.0
  Ba  Ba1  1  0.03221700  0.29804200  0.20049000  1.0
  Ba  Ba2  1  0.04951000  0.78074900  0.21778300  1.0
  Ba  Ba3  1  0.78074900  0.04951000  0.95195800  1.0
  Ba  Ba4  1  0.78321500  0.55067600  0.96190000  1.0
  Ba  Ba5  1  0.55067600  0.78321500  0.70421000  1.0
  Ba  Ba6  1  0.54579000  0.28810000  0.69932400  1.0
  Ba  Ba7  1  0.28810000  0.54579000  0.46678500  1.0
  Ba  Ba8  1  0.60388300  0.07620500  0.38849000  1.0
  Ba  Ba9  1  0.07620500  0.60388300  0.93142300  1.0
  Ba  Ba10  1  0.31857700  0.86151000  0.17379500  1.0
  Ba  Ba11  1  0.86151000  0.31857700  0.64611700  1.0
  Ba  Ba12  1  0.58274500  0.58274500  0.41725500  1.0
  Ba  Ba13  1  0.83274500  0.83274500  0.66725500  1.0
  Ba  Ba14  1  0.07112000  0.07112000  0.92888000  1.0
  Ba  Ba15  1  0.32112000  0.32112000  0.17888000  1.0
  Co  Co16  1  0.81928900  0.67971900  0.31933400  1.0
  Co  Co17  1  0.67971900  0.81928900  0.18165800  1.0
  Co  Co18  1  0.06834200  0.93066600  0.57028100  1.0
  Co  Co19  1  0.93066600  0.06834200  0.43071100  1.0
  Co  Co20  1  0.95957900  0.54126000  0.45783000  1.0
  Co  Co21  1  0.54126000  0.95957900  0.04133100  1.0
  Co  Co22  1  0.20866900  0.79217000  0.70874000  1.0
  Co  Co23  1  0.79217000  0.20866900  0.29042100  1.0
  Co  Co24  1  0.09993300  0.40092000  0.60136400  1.0
  Co  Co25  1  0.40092000  0.09993300  0.89778300  1.0
  Co  Co26  1  0.35221700  0.64863600  0.84908000  1.0
  Co  Co27  1  0.64863600  0.35221700  0.15006700  1.0
  Co  Co28  1  0.24923900  0.24923900  0.75076100  1.0
  Co  Co29  1  0.49923900  0.49923900  0.00076100  1.0
  O  O30  1  0.06460200  0.00697400  0.71042400  1.0
  O  O31  1  0.00697400  0.06460200  0.21799900  1.0
  O  O32  1  0.03200100  0.53957600  0.24302600  1.0
  O  O33  1  0.53957600  0.03200100  0.18539800  1.0
  O  O34  1  0.27857800  0.79350700  0.49188500  1.0
  O  O35  1  0.79350700  0.27857800  0.43603000  1.0
  O  O36  1  0.81397000  0.75811500  0.45649300  1.0
  O  O37  1  0.75811500  0.81397000  0.97142200  1.0
  O  O38  1  0.50865100  0.56421600  0.15769500  1.0
  O  O39  1  0.56421600  0.50865100  0.76943800  1.0
  O  O40  1  0.48056200  0.09230500  0.68578400  1.0
  O  O41  1  0.09230500  0.48056200  0.74134900  1.0
  O  O42  1  0.72823300  0.34422700  0.93917700  1.0
  O  O43  1  0.34422700  0.72823300  0.98836300  1.0
  O  O44  1  0.26163700  0.31082300  0.90577300  1.0
  O  O45  1  0.31082300  0.26163700  0.52176700  1.0
  O  O46  1  0.54004000  0.81521900  0.18716500  1.0
  O  O47  1  0.55005300  0.09727200  0.89957900  1.0
  O  O48  1  0.81521900  0.54004000  0.45757600  1.0
  O  O49  1  0.06283500  0.79242400  0.70996000  1.0
  O  O50  1  0.09309400  0.26198800  0.73873200  1.0
  O  O51  1  0.26198800  0.09309400  0.90618600  1.0
  O  O52  1  0.34381400  0.51126800  0.98801200  1.0
  O  O53  1  0.51126800  0.34381400  0.15690600  1.0
  O  O54  1  0.82446200  0.60166800  0.17949800  1.0
  O  O55  1  0.60166800  0.82446200  0.39437300  1.0
  O  O56  1  0.85562700  0.07050200  0.64833200  1.0
  O  O57  1  0.07050200  0.85562700  0.42553800  1.0
  O  O58  1  0.79690300  0.35042100  0.15272800  1.0
  O  O59  1  0.35042100  0.79690300  0.69994700  1.0
  O  O60  1  0.07242000  0.07242000  0.42758000  1.0
  O  O61  1  0.82242000  0.82242000  0.17758000  1.0
  O  O62  1  0.10197300  0.32612700  0.45651500  1.0
  O  O63  1  0.32612700  0.10197300  0.11538500  1.0
  O  O64  1  0.13461500  0.79348500  0.92387300  1.0
  O  O65  1  0.79348500  0.13461500  0.14802700  1.0
  O  O66  1  0.87984200  0.54891400  0.67027500  1.0
  O  O67  1  0.54891400  0.87984200  0.90096900  1.0
  O  O68  1  0.34903100  0.57972500  0.70108600  1.0
  O  O69  1  0.57972500  0.34903100  0.37015800  1.0
  O  O70  1  0.09727200  0.55005300  0.45309700  1.0
  O  O71  1  0.79242400  0.06283500  0.43478100  1.0

Get direct link