Ba4Yb(CuO3)3

High-Entropy Materials HEA

MP-ID: mp-653337 · Space group: Pm-3n (#223)

Materials Project API

Basic Information

Formula

Ba4Yb(CuO3)3

MP-ID

mp-653337

Elements

Sites

Density

6.7380

g/cm³

Volume

520.97

Å³

Cell a

8.0465

Cell b

8.0465

Cell c

8.0465

α Angle

90.00

β Angle

90.00

γ Angle

90.00

Space Group

Pm-3n

Point Group

m-3m

Crystal System

Cubic

Bravais Lattice

Stability

Yes

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 15)

2θ	d (Å)	I	hkl
15.57	5.6897	8.7	(1,1,0)
22.09	4.0232	1.4	(2,0,0)
27.15	3.2850	2.2	(2,1,1)
31.45	2.8449	100.0	(2,2,0)
35.27	2.5445	3.2	(3,1,0)
38.77	2.3228	4.3	(2,2,2)
42.01	2.1505	2.2	(3,2,1)
45.07	2.0116	26.8	(4,0,0)
47.97	1.8966	1.8	(4,1,1)
55.99	1.6425	38.4	(4,2,2)
58.49	1.5780	1.8	(5,1,0)
65.64	1.4224	16.4	(4,4,0)
74.59	1.2723	16.9	(6,2,0)
78.92	1.2131	1.3	(6,2,2)
83.18	1.1614	5.5	(4,4,4)

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Energy Properties

Formation Energy/atom

-2.27780

eV/atom

Energy/atom

-15.73785

eV/atom

Energy above Hull

0.0000

eV/atom

Uncorrected Energy

-15.7379

eV/atom

Volume/atom

15.32

Å³

c/a Ratio

1.0000

Electronic Properties

Metallic

Metal

Band Gap

Direct Gap

CBM

N/A

Magnetic Properties

Magnetic

Total Mag. Moment

0.0017

μB

Mag. Ordering

Mag. Sites

Magnetization/Volume

0.000000

μB/Å³

Elastic Properties

Elastic data not available

Feature Analysis

Composition Overview

Element Composition (atomic fraction)

Composition Info

Major / Matrix Element

O · 0.529

Element Family

Metalloid-Nonmetal

Solute Fraction

0.471

Interstitial Fraction

0.000

High-Entropy Alloy Features

Composite Radar (normalized)

Element-Class Share

Mix Entropy ΔS/R

1.1499

HEA criterion (>1.0 = high entropy)

Mix Entropy ΔS

9.5604

J/mol·K

Ω Parameter

0.0000

Ω > 1.1 favors solid solution

Atomic Size Mismatch δr

56.212%

δr < 6.6% favors single-phase solid solution

Electronegativity Diff Δχ

1.1188

smaller = more stable mixing

VEC

5.353

valence electron concentration, affects phase stability

Mix Enthalpy ΔH_mix

0.000

kJ/mol; negative = exothermic mixing

Entropy Norm

0.8295

SS Former

Phase Tendency

Related Tasks

Related computation task IDs (5)

aaadqdme aaaduocb aaaeplrx aaafayfp aaahbavi

Citation & References

Materials Project Page

https://materialsproject.org/materials/mp-653337

Reference Citation

The crystal structure and related material properties of Ba4Yb(CuO3)3 were obtained from the Materials Project database (MP-ID: mp-653337, 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_Ba4Yb(CuO3)3
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   8.04644732
_cell_length_b   8.04644732
_cell_length_c   8.04644732
_cell_angle_alpha   90.00000000
_cell_angle_beta   90.00000000
_cell_angle_gamma   90.00000000
_symmetry_Int_Tables_number   1
_chemical_formula_structural   Ba4Yb(CuO3)3
_chemical_formula_sum   'Ba8 Yb2 Cu6 O18'
_cell_volume   520.96976235
_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  0.25000000  0.25000000  0.25000000  1.0
  Ba  Ba1  1  0.75000000  0.75000000  0.25000000  1.0
  Ba  Ba2  1  0.75000000  0.25000000  0.75000000  1.0
  Ba  Ba3  1  0.25000000  0.75000000  0.75000000  1.0
  Ba  Ba4  1  0.25000000  0.75000000  0.25000000  1.0
  Ba  Ba5  1  0.75000000  0.25000000  0.25000000  1.0
  Ba  Ba6  1  0.25000000  0.25000000  0.75000000  1.0
  Ba  Ba7  1  0.75000000  0.75000000  0.75000000  1.0
  Yb  Yb8  1  0.50000000  0.50000000  0.50000000  1.0
  Yb  Yb9  1  0.00000000  0.00000000  0.00000000  1.0
  Cu  Cu10  1  0.50000000  0.00000000  0.50000000  1.0
  Cu  Cu11  1  0.50000000  0.00000000  0.00000000  1.0
  Cu  Cu12  1  0.00000000  0.50000000  0.00000000  1.0
  Cu  Cu13  1  0.00000000  0.00000000  0.50000000  1.0
  Cu  Cu14  1  0.50000000  0.50000000  0.00000000  1.0
  Cu  Cu15  1  0.00000000  0.50000000  0.50000000  1.0
  O  O16  1  0.00000000  0.50000000  0.25000000  1.0
  O  O17  1  0.50000000  0.50000000  0.22888499  1.0
  O  O18  1  0.22888499  0.50000000  0.50000000  1.0
  O  O19  1  0.50000000  0.75000000  0.00000000  1.0
  O  O20  1  0.25000000  0.00000000  0.50000000  1.0
  O  O21  1  0.75000000  0.00000000  0.50000000  1.0
  O  O22  1  0.50000000  0.25000000  0.00000000  1.0
  O  O23  1  0.00000000  0.00000000  0.27111501  1.0
  O  O24  1  0.00000000  0.00000000  0.72888499  1.0
  O  O25  1  0.00000000  0.27111501  0.00000000  1.0
  O  O26  1  0.50000000  0.77111501  0.50000000  1.0
  O  O27  1  0.27111501  0.00000000  0.00000000  1.0
  O  O28  1  0.72888499  0.00000000  0.00000000  1.0
  O  O29  1  0.50000000  0.22888499  0.50000000  1.0
  O  O30  1  0.00000000  0.50000000  0.75000000  1.0
  O  O31  1  0.50000000  0.50000000  0.77111501  1.0
  O  O32  1  0.77111501  0.50000000  0.50000000  1.0
  O  O33  1  0.00000000  0.72888499  0.00000000  1.0

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