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Ba4LiY2Cu5O14

High-Entropy Materials HEA

MP-ID: mp-757073 · Space group: Cm (#8)

Basic Information

Formula
Ba4LiY2Cu5O14
MP-ID
mp-757073
Elements
5
Sites
26
Density
5.8786
g/cm³
Volume
360.37
ų
Cell a
5.5037
Å
Cell b
5.5037
Å
Cell c
12.5074
Å
α Angle
77.52
°
β Angle
77.52
°
γ Angle
90.98
°
Space Group
Cm
Point Group
m
Crystal System
Monoclinic
Bravais Lattice
Monoclinic C
Stability
No
Packing Fraction
0.5240

X-ray Diffraction

Diffraction Pattern
X-axis: 2θ (°); Y-axis: relative intensity; CuKa ; λ=1.5406 Å
Diffraction Peaks (Top 24)
2θd (Å)Ihkl
7.43 11.8987 3.6 (0,0,1)
14.89 5.9494 2.0 (0,0,2)
16.53 5.3617 2.7 (1,0,0)
16.54 5.3612 2.4 (1,0,1)
19.63 4.5220 1.7 (1,0,-1)
19.64 4.5209 1.9 (1,0,2)
22.42 3.9662 12.2 (0,0,3)
22.66 3.9247 13.9 (1,-1,0)
23.05 3.8584 8.0 (1,1,1)
24.73 3.6003 1.1 (1,0,-2)
24.74 3.5994 1.1 (1,0,3)
27.22 3.2761 8.6 (1,-1,2)
27.55 3.2377 7.4 (1,1,-1)
27.56 3.2367 6.9 (1,1,3)
32.08 2.7898 91.8 (1,-1,3)
32.37 2.7661 51.4 (1,1,-2)
32.38 2.7652 52.0 (1,1,4)
32.54 2.7515 100.0 (2,0,1)
33.42 2.6809 1.9 (2,0,0)
33.43 2.6806 2.2 (2,0,2)
35.96 2.4976 2.0 (2,0,-1)
35.97 2.4971 1.8 (2,0,3)
37.80 2.3797 15.1 (0,0,5)
37.95 2.3707 5.5 (1,-1,4)
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Energy Properties

Formation Energy/atom
-2.25897
eV/atom
Energy/atom
-6.58091
eV/atom
Energy above Hull
0.0241
eV/atom
Uncorrected Energy
-6.2110
eV/atom
Volume/atom
13.86
ų
c/a Ratio
-

Electronic Properties

Metallic
Metal
Band Gap
0
eV
Direct Gap
No
CBM
N/A
eV

Magnetic Properties

Magnetic
No
Total Mag. Moment
0.0138
μB
Mag. Ordering
NM
Mag. Sites
0
Magnetization/Volume
0.000040
μB/ų

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
1.2610
HEA criterion (>1.0 = high entropy)
Mix Entropy ΔS
10.4836
J/mol·K
Ω Parameter
3.8267
Ω > 1.1 favors solid solution
Atomic Size Mismatch δr
54.312%
δr < 6.6% favors single-phase solid solution
Electronegativity Diff Δχ
1.0763
smaller = more stable mixing
VEC
4.846
valence electron concentration, affects phase stability
Mix Enthalpy ΔH_mix
-1.645
kJ/mol; negative = exothermic mixing
Entropy Norm
0.7835
SS Former
0
Phase Tendency
IM

Related Tasks

Related computation task IDs (2)

Citation & References

Materials Project Page
https://materialsproject.org/materials/mp-757073
Reference Citation

The crystal structure and related material properties of Ba4LiY2Cu5O14 were obtained from the Materials Project database (MP-ID: mp-757073, 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

BibTeX
@article{Horton2025,
  author  = {Horton, Matthew K. and Huck, Patrick and Yang, Ruo Xi and Munro, Jason M. and Dwaraknath, Shyam and Ganose, Alex M. and Kingsbury, Ryan S. and Wen, Mingjian and Shen, Jimmy X. and Mathis, Tyler S. and Kaplan, Aaron D. and Berket, Karlo and Riebesell, Janosh and George, Janine and Rosen, Andrew S. and Spotte-Smith, Evan W. C. and McDermott, Matthew J. and Cohen, Orion A. and Dunn, Alex and Kuner, Matthew C. and Rignanese, Gian-Marco and Petretto, Guido and Waroquiers, David and Griffin, Sinead M. and Neaton, Jeffrey B. and Chrzan, Daryl C. and Asta, Mark and Hautier, Geoffroy and Cholia, Shreyas and Ceder, Gerbrand and Ong, Shyue Ping and Jain, Anubhav and Persson, Kristin A.},
  title   = {Accelerated data-driven materials science with the Materials Project},
  journal = {Nature Materials},
  year    = {2025},
  volume  = {24},
  number  = {10},
  pages   = {1522--1532},
  month   = {oct},
  doi     = {10.1038/s41563-025-02272-0},
  issn    = {1476-4660},
  url     = {https://doi.org/10.1038/s41563-025-02272-0},
  abstract = {The Materials Project was launched formally in 2011 to drive materials discovery forwards through high-throughput computation and open data. More than a decade later, the Materials Project has become an indispensable tool used by more than 600,000 materials researchers around the world. This Perspective describes how the Materials Project, as a data platform and a software ecosystem, has helped to shape research in data-driven materials science. We cover how sustainable software and computational methods have accelerated materials design while becoming more open source and collaborative in nature. Next, we present cases where the Materials Project was used to understand and discover functional materials. We then describe our efforts to meet the needs of an expanding user base, through technical infrastructure updates ranging from data architecture and cloud resources to interactive web applications. Finally, we discuss opportunities to better aid the research community, with the vision that more accessible and easy-to-understand materials data will result in democratized materials knowledge and an increasingly collaborative community.}
}

3D Crystal Structure Rendering

Loading 3D structure…

Style: Ball & Stick
Raw CIF Data
# generated using pymatgen
data_Ba4LiY2Cu5O14
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   5.50372501
_cell_length_b   5.50372501
_cell_length_c   12.50736570
_cell_angle_alpha   77.52371200
_cell_angle_beta   77.52371200
_cell_angle_gamma   90.97640653
_symmetry_Int_Tables_number   1
_chemical_formula_structural   Ba4LiY2Cu5O14
_chemical_formula_sum   'Ba4 Li1 Y2 Cu5 O14'
_cell_volume   360.37105583
_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  0.90484900  0.40468000  0.18725500  1.0
  Ba  Ba1  1  0.59066700  0.09206900  0.81807400  1.0
  Ba  Ba2  1  0.40468000  0.90484900  0.18725500  1.0
  Ba  Ba3  1  0.09206900  0.59066700  0.81807400  1.0
  Li  Li4  1  0.82957200  0.82957200  0.33683100  1.0
  Y  Y5  1  0.75045600  0.24880500  0.49743500  1.0
  Y  Y6  1  0.24880500  0.75045600  0.49743500  1.0
  Cu  Cu7  1  0.99866100  0.99866100  0.00272400  1.0
  Cu  Cu8  1  0.49898500  0.49898500  0.99985800  1.0
  Cu  Cu9  1  0.17632700  0.17632700  0.64666000  1.0
  Cu  Cu10  1  0.67656200  0.67656200  0.64567900  1.0
  Cu  Cu11  1  0.31174200  0.31174200  0.37171600  1.0
  O  O12  1  0.73634800  0.23584900  0.00125300  1.0
  O  O13  1  0.54684700  0.06812900  0.38083300  1.0
  O  O14  1  0.42207800  0.42207800  0.15511400  1.0
  O  O15  1  0.06514300  0.06514300  0.38149500  1.0
  O  O16  1  0.23584900  0.73634800  0.00125300  1.0
  O  O17  1  0.93617400  0.43767300  0.62141700  1.0
  O  O18  1  0.06812900  0.54684700  0.38083300  1.0
  O  O19  1  0.08117800  0.08117800  0.84482600  1.0
  O  O20  1  0.92125500  0.92125500  0.16117100  1.0
  O  O21  1  0.43823100  0.43823100  0.62307500  1.0
  O  O22  1  0.54974800  0.54974800  0.38160800  1.0
  O  O23  1  0.43767300  0.93617400  0.62141700  1.0
  O  O24  1  0.58232500  0.58232500  0.84273900  1.0
  O  O25  1  0.93749400  0.93749400  0.62335600  1.0
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