Ba2Co3O7

High-Entropy Materials HEA Traditional Materials TRA

MP-ID: mp-1048496 · Space group: Pmm2 (#25)

Materials Project API

Basic Information

Formula

Ba2Co3O7

MP-ID

mp-1048496

Elements

Sites

Density

5.1436

g/cm³

Volume

181.90

Å³

Cell a

3.7339

Cell b

3.7483

Cell c

12.9971

α Angle

90.04

β Angle

90.24

γ Angle

89.96

Space Group

Pmm2

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 24)

2θ	d (Å)	I	hkl
6.80	12.9970	87.3	(0,0,1)
13.63	6.4985	98.5	(0,0,2)
20.50	4.3323	1.3	(0,0,3)
23.74	3.7483	4.4	(0,1,0)
24.72	3.6021	15.9	(0,1,-1)
24.72	3.6009	15.9	(0,1,1)
24.78	3.5927	7.8	(1,0,-1)
24.84	3.5848	7.8	(1,0,1)
27.45	3.2493	11.5	(0,0,4)
27.46	3.2478	52.8	(0,1,-2)
27.48	3.2460	53.6	(0,1,2)
27.50	3.2433	72.4	(1,0,-2)
27.60	3.2318	76.1	(1,0,2)
31.55	2.8355	80.5	(0,1,-3)
31.57	2.8342	95.7	(1,0,-3)
31.57	2.8337	79.7	(0,1,3)
31.70	2.8226	91.5	(1,0,3)
33.88	2.6462	91.2	(1,1,0)
33.90	2.6444	91.1	(1,-1,0)
34.50	2.5994	100.0	(0,0,5)
34.57	2.5947	7.6	(1,1,-1)
34.60	2.5926	7.4	(1,-1,-1)
34.62	2.5913	6.6	(1,1,1)
34.63	2.5901	6.8	(1,-1,1)

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Energy Properties

Formation Energy/atom

-1.63263

eV/atom

Energy/atom

-6.62213

eV/atom

Energy above Hull

0.2859

eV/atom

Uncorrected Energy

-5.8119

eV/atom

Volume/atom

15.16

Å³

c/a Ratio

3.4808

Electronic Properties

Metallic

Metal

Band Gap

Direct Gap

CBM

N/A

Magnetic Properties

Magnetic

Yes

Total Mag. Moment

9.6775

μB

Mag. Ordering

Mag. Sites

Magnetization/Volume

0.053200

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

0.9596

HEA criterion (>1.0 = high entropy)

Mix Entropy ΔS

7.9782

J/mol·K

Ω Parameter

0.0000

Ω > 1.1 favors solid solution

Atomic Size Mismatch δr

56.183%

δr < 6.6% favors single-phase solid solution

Electronegativity Diff Δχ

1.0139

smaller = more stable mixing

VEC

4.917

valence electron concentration, affects phase stability

Mix Enthalpy ΔH_mix

0.000

kJ/mol; negative = exothermic mixing

Entropy Norm

0.8735

SS Former

Phase Tendency

Traditional Material Features

ROM Blended-Feature Radar

Rating & Classification

Tier

Score

0.343

Family

O-rich Multi-Component

Matrix Element

O · 0.583

Related Tasks

Related computation task IDs (2)

aaachrbp aaaeaeth

Citation & References

Materials Project Page

https://materialsproject.org/materials/mp-1048496

Reference Citation

The crystal structure and related material properties of Ba2Co3O7 were obtained from the Materials Project database (MP-ID: mp-1048496, 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_Ba2Co3O7
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   3.73390635
_cell_length_b   3.74828143
_cell_length_c   12.99713472
_cell_angle_alpha   90.03764740
_cell_angle_beta   90.23658927
_cell_angle_gamma   89.96142529
_symmetry_Int_Tables_number   1
_chemical_formula_structural   Ba2Co3O7
_chemical_formula_sum   'Ba2 Co3 O7'
_cell_volume   181.90278122
_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  0.49692200  0.49475400  0.80743300  1.0
  Ba  Ba1  1  0.49943000  0.49553600  0.19332200  1.0
  Co  Co2  1  0.99429200  0.99486300  0.62541500  1.0
  Co  Co3  1  0.00135600  0.99632600  0.37297500  1.0
  Co  Co4  1  0.00033500  0.99490700  0.00015100  1.0
  O  O5  1  0.00263200  0.49489700  0.99986700  1.0
  O  O6  1  0.49445000  0.99493700  0.64195000  1.0
  O  O7  1  0.50110700  0.99633900  0.35289300  1.0
  O  O8  1  0.99450000  0.49492100  0.63965900  1.0
  O  O9  1  0.00140700  0.49636700  0.36848000  1.0
  O  O10  1  0.99765200  0.99464200  0.86133200  1.0
  O  O11  1  0.99873600  0.99521200  0.13845600  1.0

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