BaYCu4O7

High-Entropy Materials HEA

MP-ID: mp-1048115 · Space group: P6_3mc (#186)

Materials Project API

Basic Information

Formula

BaYCu4O7

MP-ID

mp-1048115

Elements

Sites

Density

5.4554

g/cm³

Volume

360.64

Å³

Cell a

6.3108

Cell b

6.3108

Cell c

10.4564

α Angle

90.00

β Angle

90.00

γ Angle

120.00

Space Group

P6_3mc

Point Group

6mm

Crystal System

Hexagonal

Bravais Lattice

Stability

Packing Fraction

0.7405

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
16.96	5.2282	1.6	(0,0,0,2)
18.32	4.8436	4.4	(1,0,-1,1)
23.55	3.7779	3.0	(1,-1,0,2)
23.55	3.7779	6.0	(1,0,-1,2)
28.28	3.1554	52.4	(2,-1,-1,0)
30.42	2.9387	29.4	(1,-1,0,3)
30.42	2.9387	58.8	(1,0,-1,3)
32.77	2.7326	9.1	(2,0,-2,0)
33.16	2.7015	100.0	(2,-1,-1,2)
33.16	2.7015	50.0	(1,1,-2,2)
33.91	2.6439	37.4	(2,-2,0,1)
33.91	2.6439	74.8	(2,0,-2,1)
34.30	2.6141	29.8	(0,0,0,4)
37.12	2.4218	7.5	(2,0,-2,2)
38.16	2.3582	6.1	(1,0,-1,4)
42.01	2.1505	2.8	(2,0,-2,3)
45.04	2.0130	3.3	(2,-1,-1,4)
46.49	1.9532	10.4	(1,0,-1,5)
47.32	1.9212	3.7	(3,-1,-2,2)
48.17	1.8890	3.7	(2,0,-2,4)
50.07	1.8218	3.6	(3,-3,0,0)
50.07	1.8218	7.1	(3,0,-3,0)
51.42	1.7770	12.8	(3,-2,-1,3)
51.42	1.7770	25.6	(3,-1,-2,3)

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Energy Properties

Formation Energy/atom

-1.73164

eV/atom

Energy/atom

-6.30554

eV/atom

Energy above Hull

0.1511

eV/atom

Uncorrected Energy

-5.9356

eV/atom

Volume/atom

13.87

Å³

c/a Ratio

1.6569

Electronic Properties

Metallic

Metal

Band Gap

Direct Gap

CBM

N/A

Magnetic Properties

Magnetic

Yes

Total Mag. Moment

6.5410

μB

Mag. Ordering

Mag. Sites

Magnetization/Volume

0.018140

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

1.0906

HEA criterion (>1.0 = high entropy)

Mix Entropy ΔS

9.0672

J/mol·K

Ω Parameter

2.8848

Ω > 1.1 favors solid solution

Atomic Size Mismatch δr

50.030%

δr < 6.6% favors single-phase solid solution

Electronegativity Diff Δχ

0.9498

smaller = more stable mixing

VEC

5.923

valence electron concentration, affects phase stability

Mix Enthalpy ΔH_mix

-2.083

kJ/mol; negative = exothermic mixing

Entropy Norm

0.7867

SS Former

Phase Tendency

Related Tasks

Related computation task IDs (3)

aaachqow aaadrooz aaaeatvs

Citation & References

Materials Project Page

https://materialsproject.org/materials/mp-1048115

Reference Citation

The crystal structure and related material properties of BaYCu4O7 were obtained from the Materials Project database (MP-ID: mp-1048115, 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_BaYCu4O7
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   6.31076268
_cell_length_b   6.31076268
_cell_length_c   10.45635600
_cell_angle_alpha   90.00000000
_cell_angle_beta   90.00000000
_cell_angle_gamma   120.00000718
_symmetry_Int_Tables_number   1
_chemical_formula_structural   BaYCu4O7
_chemical_formula_sum   'Ba2 Y2 Cu8 O14'
_cell_volume   360.64063498
_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  0.66666700  0.33333300  0.48314200  1.0
  Ba  Ba1  1  0.33333300  0.66666700  0.98314200  1.0
  Y  Y2  1  0.66666700  0.33333300  0.87826200  1.0
  Y  Y3  1  0.33333300  0.66666700  0.37826200  1.0
  Cu  Cu4  1  0.83210000  0.16790000  0.18864500  1.0
  Cu  Cu5  1  0.66420000  0.83210000  0.68864500  1.0
  Cu  Cu6  1  0.16790000  0.33580000  0.68864500  1.0
  Cu  Cu7  1  0.83210000  0.66420000  0.18864500  1.0
  Cu  Cu8  1  0.33580000  0.16790000  0.18864500  1.0
  Cu  Cu9  1  0.16790000  0.83210000  0.68864500  1.0
  Cu  Cu10  1  0.00000000  0.00000000  0.43938600  1.0
  Cu  Cu11  1  0.00000000  0.00000000  0.93938600  1.0
  O  O12  1  0.83619500  0.16380500  0.00619100  1.0
  O  O13  1  0.67239100  0.83619500  0.50619100  1.0
  O  O14  1  0.16380500  0.32760900  0.50619100  1.0
  O  O15  1  0.83619500  0.67239100  0.00619100  1.0
  O  O16  1  0.32760900  0.16380500  0.00619100  1.0
  O  O17  1  0.16380500  0.83619500  0.50619100  1.0
  O  O18  1  0.00000000  0.00000000  0.75455500  1.0
  O  O19  1  0.00000000  0.00000000  0.25455500  1.0
  O  O20  1  0.50862800  0.49137200  0.26471500  1.0
  O  O21  1  0.01725600  0.50862800  0.76471500  1.0
  O  O22  1  0.49137200  0.98274400  0.76471500  1.0
  O  O23  1  0.50862800  0.01725600  0.26471500  1.0
  O  O24  1  0.49137200  0.50862800  0.76471500  1.0
  O  O25  1  0.98274400  0.49137200  0.26471500  1.0

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