BaCoO3

High-Entropy Materials HEA Traditional Materials TRA

MP-ID: mp-1076782 · Space group: Pm-3m (#221)

Materials Project API

Basic Information

Formula

BaCoO3

MP-ID

mp-1076782

Elements

Sites

Density

6.4258

g/cm³

Volume

63.12

Å³

Cell a

3.9816

Cell b

3.9816

Cell c

3.9816

α Angle

90.00

β Angle

90.00

γ Angle

90.00

Space Group

Pm-3m

Point Group

m-3m

Crystal System

Cubic

Bravais Lattice

Stability

Packing Fraction

0.5236

X-ray Diffraction

Diffraction Pattern

Target / Radiation

X-axis: 2θ (°); Y-axis: relative intensity; Cu Kα ; λ=1.5418 Å

Diffraction Peaks (Top 12)

2θ	d (Å)	I	hkl
22.33	3.9816	9.7	(1,0,0)
31.78	2.8154	100.0	(1,1,0)
39.19	2.2988	16.6	(1,1,1)
45.57	1.9908	33.0	(2,0,0)
51.31	1.7806	5.2	(2,1,0)
56.62	1.6255	38.3	(2,1,1)
66.41	1.4077	19.6	(2,2,0)
71.02	1.3272	3.0	(3,0,0)
75.51	1.2591	16.5	(3,1,0)
79.91	1.2005	5.4	(3,1,1)
84.25	1.1494	6.6	(2,2,2)
88.55	1.1043	1.6	(3,2,0)

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Energy Properties

Formation Energy/atom

-1.82563

eV/atom

Energy/atom

-6.60489

eV/atom

Energy above Hull

0.2222

eV/atom

Uncorrected Energy

-5.8651

eV/atom

Volume/atom

12.62

Å³

c/a Ratio

1.0000

Electronic Properties

Metallic

Metal

Band Gap

Direct Gap

CBM

N/A

Magnetic Properties

Magnetic

Yes

Total Mag. Moment

3.5798

μB

Mag. Ordering

Mag. Sites

Magnetization/Volume

0.056710

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

0.9503

HEA criterion (>1.0 = high entropy)

Mix Entropy ΔS

7.9005

J/mol·K

Ω Parameter

0.0000

Ω > 1.1 favors solid solution

Atomic Size Mismatch δr

58.599%

δr < 6.6% favors single-phase solid solution

Electronegativity Diff Δχ

1.0543

smaller = more stable mixing

VEC

4.600

valence electron concentration, affects phase stability

Mix Enthalpy ΔH_mix

0.000

kJ/mol; negative = exothermic mixing

Entropy Norm

0.8650

SS Former

Phase Tendency

Traditional Material Features

ROM Blended-Feature Radar

Rating & Classification

Tier

Score

0.386

Family

O-rich Multi-Component

Matrix Element

O · 0.600

Related Tasks

Related computation task IDs (5)

aaacjgwv aaadwblm aaadxmju aaaesjmc aaafjbrx

Citation & References

Materials Project Page

https://materialsproject.org/materials/mp-1076782

Reference Citation

The crystal structure and related material properties of BaCoO3 were obtained from the Materials Project database (MP-ID: mp-1076782, 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

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Raw CIF Data

# generated using pymatgen
data_BaCoO3
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   3.98159300
_cell_length_b   3.98159300
_cell_length_c   3.98159300
_cell_angle_alpha   90.00000000
_cell_angle_beta   90.00000000
_cell_angle_gamma   90.00000000
_symmetry_Int_Tables_number   1
_chemical_formula_structural   BaCoO3
_chemical_formula_sum   'Ba1 Co1 O3'
_cell_volume   63.12052358
_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  0.50000000  0.50000000  0.50000000  1.0
  Co  Co1  1  0.00000000  0.00000000  0.00000000  1.0
  O  O2  1  0.50000000  0.00000000  0.00000000  1.0
  O  O3  1  0.00000000  0.50000000  0.00000000  1.0
  O  O4  1  0.00000000  0.00000000  0.50000000  1.0

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