Ba2YCo3O8

High-Entropy Materials HEA

MP-ID: mp-1048020 · Space group: P4/mmm (#123)

Materials Project API

Basic Information

Formula

Ba2YCo3O8

MP-ID

mp-1048020

Elements

Sites

Density

5.9872

g/cm³

Volume

185.37

Å³

Cell a

3.9140

Cell b

3.9140

Cell c

12.1001

α Angle

90.00

β Angle

90.00

γ Angle

90.00

Space Group

P4/mmm

Point Group

4/mmm

Crystal System

Tetragonal

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
7.31	12.1001	9.9	(0,0,1)
22.04	4.0334	13.6	(0,0,3)
22.72	3.9140	15.0	(0,1,0)
22.72	3.9140	15.0	(1,0,0)
29.53	3.0250	3.0	(0,0,4)
31.86	2.8089	100.0	(0,1,-3)
31.86	2.8089	100.0	(0,1,3)
31.86	2.8089	100.0	(1,0,3)
31.86	2.8089	100.0	(1,0,-3)
32.35	2.7676	82.5	(1,-1,0)
32.35	2.7676	82.5	(1,1,0)
33.21	2.6980	1.4	(1,-1,1)
33.21	2.6980	1.4	(1,-1,-1)
33.21	2.6979	2.8	(1,1,1)
35.67	2.5168	2.8	(1,-1,2)
35.67	2.5168	5.6	(1,1,-2)
35.67	2.5168	2.8	(1,1,2)
37.15	2.4200	8.9	(0,0,5)
39.49	2.2820	15.2	(1,-1,3)
39.49	2.2820	30.4	(1,1,-3)
39.49	2.2820	15.2	(1,1,3)
44.95	2.0167	46.9	(0,0,6)
46.40	1.9570	57.7	(0,2,0)
46.40	1.9570	57.7	(2,0,0)

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Energy Properties

Formation Energy/atom

-2.23053

eV/atom

Energy/atom

-7.32560

eV/atom

Energy above Hull

0.0636

eV/atom

Uncorrected Energy

-6.5820

eV/atom

Volume/atom

13.24

Å³

c/a Ratio

3.0915

Electronic Properties

Metallic

Metal

Band Gap

Direct Gap

CBM

N/A

Magnetic Properties

Magnetic

Yes

Total Mag. Moment

9.9665

μB

Mag. Ordering

Mag. Sites

Magnetization/Volume

0.053770

μB/Å³

Elastic Properties

Elastic data not available

Feature Analysis

Composition Overview

Element Composition (atomic fraction)

Composition Info

Major / Matrix Element

O · 0.571

Element Family

Metalloid-Nonmetal

Solute Fraction

0.429

Interstitial Fraction

0.000

High-Entropy Alloy Features

Composite Radar (normalized)

Element-Class Share

Mix Entropy ΔS/R

1.1164

HEA criterion (>1.0 = high entropy)

Mix Entropy ΔS

9.2815

J/mol·K

Ω Parameter

2.8095

Ω > 1.1 favors solid solution

Atomic Size Mismatch δr

55.501%

δr < 6.6% favors single-phase solid solution

Electronegativity Diff Δχ

1.0333

smaller = more stable mixing

VEC

4.714

valence electron concentration, affects phase stability

Mix Enthalpy ΔH_mix

-2.251

kJ/mol; negative = exothermic mixing

Entropy Norm

0.8053

SS Former

Phase Tendency

Related Tasks

Related computation task IDs (2)

aaachqjg aaaeaehw

Citation & References

Materials Project Page

https://materialsproject.org/materials/mp-1048020

Reference Citation

The crystal structure and related material properties of Ba2YCo3O8 were obtained from the Materials Project database (MP-ID: mp-1048020, 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_Ba2YCo3O8
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   3.91400100
_cell_length_b   3.91400700
_cell_length_c   12.10007400
_cell_angle_alpha   90.00003831
_cell_angle_beta   89.99998063
_cell_angle_gamma   90.00002928
_symmetry_Int_Tables_number   1
_chemical_formula_structural   Ba2YCo3O8
_chemical_formula_sum   'Ba2 Y1 Co3 O8'
_cell_volume   185.36620411
_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  0.49999900  0.50000000  0.16764500  1.0
  Ba  Ba1  1  0.49999900  0.50000000  0.83258400  1.0
  Y  Y2  1  0.50000100  0.50000000  0.49997400  1.0
  Co  Co3  1  0.00000000  0.00000100  0.33886400  1.0
  Co  Co4  1  0.00000000  0.00000000  0.00015100  1.0
  Co  Co5  1  0.00000000  0.99999900  0.66105200  1.0
  O  O6  1  0.00000000  0.50000100  0.38239600  1.0
  O  O7  1  0.50000000  0.00000100  0.38239600  1.0
  O  O8  1  0.50000100  0.00000000  0.00009900  1.0
  O  O9  1  0.99999900  0.00000000  0.19154400  1.0
  O  O10  1  0.00000000  0.50000000  0.61739800  1.0
  O  O11  1  0.50000100  0.99999900  0.61739800  1.0
  O  O12  1  0.99999900  0.00000000  0.80839800  1.0
  O  O13  1  0.00000100  0.50000000  0.00009900  1.0

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