Ba2YCo3O7

High-Entropy Materials HEA

MP-ID: mp-1048316 · Space group: Pmmm (#47)

Materials Project API

Basic Information

Formula

Ba2YCo3O7

MP-ID

mp-1048316

Elements

Sites

Density

6.0026

g/cm³

Volume

180.47

Å³

Cell a

3.8998

Cell b

3.9905

Cell c

11.5965

α Angle

90.00

β Angle

90.00

γ Angle

90.00

Space Group

Pmmm

Point Group

mmm

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
15.28	5.7982	2.8	(0,0,2)
22.28	3.9905	10.8	(0,1,0)
22.80	3.8998	5.8	(1,0,0)
23.01	3.8655	7.8	(0,0,3)
27.13	3.2872	2.2	(0,1,2)
27.56	3.2360	5.4	(1,0,2)
30.84	2.8991	1.1	(0,0,4)
32.09	2.7891	95.0	(1,1,0)
32.24	2.7765	89.8	(0,1,3)
32.62	2.7454	100.0	(1,0,3)
33.03	2.7118	3.0	(1,1,1)
35.72	2.5134	4.5	(1,1,2)
38.38	2.3455	2.6	(0,1,4)
38.70	2.3266	1.2	(1,0,4)
38.83	2.3193	6.6	(0,0,5)
39.86	2.2618	28.4	(1,1,3)
45.46	1.9953	30.8	(0,2,0)
46.58	1.9499	28.5	(2,0,0)
47.02	1.9328	19.2	(0,0,6)
51.23	1.7833	2.8	(1,1,5)
51.44	1.7763	1.7	(1,2,0)
51.55	1.7730	2.1	(0,2,3)
52.21	1.7519	2.4	(2,1,0)
52.57	1.7409	2.0	(2,0,3)

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Energy Properties

Formation Energy/atom

-2.18064

eV/atom

Energy/atom

-7.28703

eV/atom

Energy above Hull

0.1561

eV/atom

Uncorrected Energy

-6.5391

eV/atom

Volume/atom

13.88

Å³

c/a Ratio

2.9736

Electronic Properties

Metallic

Metal

Band Gap

Direct Gap

CBM

N/A

Magnetic Properties

Magnetic

Yes

Total Mag. Moment

5.5600

μB

Mag. Ordering

Mag. Sites

Magnetization/Volume

0.030810

μB/Å³

Elastic Properties

Elastic data not available

Feature Analysis

Composition Overview

Element Composition (atomic fraction)

Composition Info

Major / Matrix Element

O · 0.538

Element Family

Metalloid-Nonmetal

Solute Fraction

0.462

Interstitial Fraction

0.000

High-Entropy Alloy Features

Composite Radar (normalized)

Element-Class Share

Mix Entropy ΔS/R

1.1570

HEA criterion (>1.0 = high entropy)

Mix Entropy ΔS

9.6192

J/mol·K

Ω Parameter

2.6883

Ω > 1.1 favors solid solution

Atomic Size Mismatch δr

54.484%

δr < 6.6% favors single-phase solid solution

Electronegativity Diff Δχ

1.0436

smaller = more stable mixing

VEC

4.769

valence electron concentration, affects phase stability

Mix Enthalpy ΔH_mix

-2.611

kJ/mol; negative = exothermic mixing

Entropy Norm

0.8346

SS Former

Phase Tendency

Related Tasks

Related computation task IDs (3)

aaachquo aaadvgbo aaaeagsk

Citation & References

Materials Project Page

https://materialsproject.org/materials/mp-1048316

Reference Citation

The crystal structure and related material properties of Ba2YCo3O7 were obtained from the Materials Project database (MP-ID: mp-1048316, 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_Ba2YCo3O7
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   3.89980400
_cell_length_b   3.99051400
_cell_length_c   11.59648000
_cell_angle_alpha   90.00000000
_cell_angle_beta   90.00000000
_cell_angle_gamma   90.00000000
_symmetry_Int_Tables_number   1
_chemical_formula_structural   Ba2YCo3O7
_chemical_formula_sum   'Ba2 Y1 Co3 O7'
_cell_volume   180.46700150
_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  0.82098200  1.0
  Ba  Ba1  1  0.50000000  0.50000000  0.17901800  1.0
  Y  Y2  1  0.50000000  0.50000000  0.50000000  1.0
  Co  Co3  1  0.00000000  0.00000000  0.65354100  1.0
  Co  Co4  1  0.00000000  0.00000000  0.34645900  1.0
  Co  Co5  1  0.00000000  0.00000000  0.00000000  1.0
  O  O6  1  0.00000000  0.50000000  0.00000000  1.0
  O  O7  1  0.50000000  0.00000000  0.62338100  1.0
  O  O8  1  0.50000000  0.00000000  0.37661900  1.0
  O  O9  1  0.00000000  0.50000000  0.62357900  1.0
  O  O10  1  0.00000000  0.50000000  0.37642100  1.0
  O  O11  1  0.00000000  0.00000000  0.84171100  1.0
  O  O12  1  0.00000000  0.00000000  0.15828900  1.0

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