Ba4Y2Cu5O14

High-Entropy Materials HEA

MP-ID: mp-772817 · Space group: Cm (#8)

Materials Project API

Basic Information

Formula

Ba4Y2Cu5O14

MP-ID

mp-772817

Elements

Sites

Density

5.7633

g/cm³

Volume

365.58

Å³

Cell a

5.4965

Cell b

5.4965

Cell c

12.7023

α Angle

77.60

β Angle

77.60

γ Angle

90.18

Space Group

Point Group

Crystal System

Monoclinic

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	12.1008	5.6	(0,0,1)
14.64	6.0504	2.8	(0,0,2)
16.54	5.3612	3.4	(1,0,0)
16.54	5.3588	3.4	(1,0,1)
19.53	4.5446	2.2	(1,0,-1)
19.55	4.5401	2.2	(1,0,2)
22.04	4.0336	10.4	(0,0,3)
22.85	3.8927	14.2	(1,-1,0)
22.92	3.8806	8.5	(1,1,1)
24.01	3.7057	1.6	(1,-1,1)
24.07	3.6968	1.7	(1,1,0)
24.09	3.6936	1.4	(1,1,2)
24.49	3.6345	1.3	(1,0,-2)
24.52	3.6307	1.3	(1,0,3)
27.24	3.2737	14.9	(1,-1,2)
27.28	3.2687	11.1	(1,1,-1)
27.32	3.2642	11.4	(1,1,3)
29.53	3.0252	1.0	(0,0,4)
31.95	2.8010	82.5	(1,-1,3)
31.98	2.7986	47.9	(1,1,-2)
32.03	2.7944	47.8	(1,1,4)
32.58	2.7482	100.0	(2,0,1)
33.43	2.6806	1.3	(2,0,0)
33.44	2.6794	1.4	(2,0,2)

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Energy Properties

Formation Energy/atom

-2.20178

eV/atom

Energy/atom

-6.62024

eV/atom

Energy above Hull

0.0690

eV/atom

Uncorrected Energy

-6.2355

eV/atom

Volume/atom

14.62

Å³

c/a Ratio

2.3110

Electronic Properties

Metallic

Metal

Band Gap

Direct Gap

CBM

N/A

Magnetic Properties

Magnetic

Yes

Total Mag. Moment

0.6124

μB

Mag. Ordering

AFM

Mag. Sites

Magnetization/Volume

0.001680

μB/Å³

Elastic Properties

Elastic data not available

Feature Analysis

Composition Overview

Element Composition (atomic fraction)

Composition Info

Major / Matrix Element

O · 0.560

Element Family

Metalloid-Nonmetal

Solute Fraction

0.440

Interstitial Fraction

0.000

High-Entropy Alloy Features

Composite Radar (normalized)

Element-Class Share

Mix Entropy ΔS/R

1.1419

HEA criterion (>1.0 = high entropy)

Mix Entropy ΔS

9.4934

J/mol·K

Ω Parameter

4.0873

Ω > 1.1 favors solid solution

Atomic Size Mismatch δr

55.685%

δr < 6.6% favors single-phase solid solution

Electronegativity Diff Δχ

1.0538

smaller = more stable mixing

VEC

5.000

valence electron concentration, affects phase stability

Mix Enthalpy ΔH_mix

-1.408

kJ/mol; negative = exothermic mixing

Entropy Norm

0.8237

SS Former

Phase Tendency

Related Tasks

Related computation task IDs (2)

aaabzhpb aaaeavtj

Citation & References

Materials Project Page

https://materialsproject.org/materials/mp-772817

Reference Citation

The crystal structure and related material properties of Ba4Y2Cu5O14 were obtained from the Materials Project database (MP-ID: mp-772817, 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_Ba4Y2Cu5O14
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   5.49651948
_cell_length_b   5.49651948
_cell_length_c   12.70226782
_cell_angle_alpha   77.60329749
_cell_angle_beta   77.60329749
_cell_angle_gamma   90.17818394
_symmetry_Int_Tables_number   1
_chemical_formula_structural   Ba4Y2Cu5O14
_chemical_formula_sum   'Ba4 Y2 Cu5 O14'
_cell_volume   365.58398903
_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  0.59815200  0.09847500  0.80155700  1.0
  Ba  Ba1  1  0.90369700  0.40368600  0.19001300  1.0
  Ba  Ba2  1  0.09847500  0.59815200  0.80155700  1.0
  Ba  Ba3  1  0.40368600  0.90369700  0.19001300  1.0
  Y  Y4  1  0.74468000  0.24458100  0.50998500  1.0
  Y  Y5  1  0.24458100  0.74468000  0.50998500  1.0
  Cu  Cu6  1  0.99530900  0.99530900  0.00601600  1.0
  Cu  Cu7  1  0.49742200  0.49742200  0.00199100  1.0
  Cu  Cu8  1  0.82049700  0.82049700  0.35776200  1.0
  Cu  Cu9  1  0.31986400  0.31986400  0.35908500  1.0
  Cu  Cu10  1  0.68801600  0.68801600  0.62319500  1.0
  O  O11  1  0.23599200  0.73683900  0.00025500  1.0
  O  O12  1  0.45429200  0.92703500  0.61784700  1.0
  O  O13  1  0.57526200  0.57526200  0.85030700  1.0
  O  O14  1  0.45352300  0.45352300  0.61822000  1.0
  O  O15  1  0.73683900  0.23599200  0.00025500  1.0
  O  O16  1  0.06126600  0.55883900  0.37831200  1.0
  O  O17  1  0.92703500  0.45429200  0.61784700  1.0
  O  O18  1  0.92023200  0.92023200  0.15949900  1.0
  O  O19  1  0.07256900  0.07256900  0.85574600  1.0
  O  O20  1  0.06152900  0.06152900  0.37761900  1.0
  O  O21  1  0.92746600  0.92746600  0.61819500  1.0
  O  O22  1  0.55883900  0.06126600  0.37831200  1.0
  O  O23  1  0.42249600  0.42249600  0.15552900  1.0
  O  O24  1  0.55971900  0.55971900  0.37761800  1.0

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