BaYCoCuO5
High-Entropy Materials HEAMP-ID: mp-1042471 · Space group: P4mm (#99)
Basic Information
Formula
BaYCoCuO5
MP-ID
mp-1042471
Elements
5
Sites
9
Density
5.9744
g/cm³
Volume
119.16
ų
Cell a
3.9060
Å
Cell b
3.9060
Å
Cell c
7.8101
Å
α Angle
90.00
°
β Angle
90.00
°
γ Angle
90.00
°
Space Group
P4mm
Point Group
4mm
Crystal System
Tetragonal
Bravais Lattice
tP
Stability
No
Packing Fraction
-
X-ray Diffraction
Diffraction Pattern
X-axis: 2θ (°); Y-axis: relative intensity; Cu Kα ; λ=1.5418 Å
Diffraction Peaks (Top 24)
| 2θ | d (Å) | I | hkl |
|---|---|---|---|
| 11.33 | 7.8101 | 1.4 | (0,0,1) |
| 22.77 | 3.9060 | 5.8 | (1,0,0) |
| 22.77 | 3.9051 | 2.3 | (0,0,2) |
| 25.50 | 3.4935 | 3.3 | (1,0,1) |
| 32.42 | 2.7620 | 41.6 | (1,1,0) |
| 32.42 | 2.7616 | 100.0 | (1,0,2) |
| 34.44 | 2.6039 | 3.4 | (1,1,1) |
| 34.45 | 2.6034 | 5.1 | (0,0,3) |
| 39.98 | 2.2549 | 11.3 | (1,1,2) |
| 41.69 | 2.1663 | 2.2 | (1,0,3) |
| 46.50 | 1.9530 | 29.8 | (2,0,0) |
| 46.51 | 1.9525 | 8.5 | (0,0,4) |
| 48.03 | 1.8944 | 1.9 | (1,1,3) |
| 52.38 | 1.7468 | 1.4 | (2,1,0) |
| 52.38 | 1.7467 | 1.2 | (2,0,2) |
| 52.39 | 1.7465 | 2.3 | (1,0,4) |
| 57.82 | 1.5946 | 36.8 | (2,1,2) |
| 57.83 | 1.5944 | 18.4 | (1,1,4) |
| 59.14 | 1.5623 | 3.5 | (2,0,3) |
| 64.21 | 1.4505 | 1.1 | (2,1,3) |
| 64.22 | 1.4504 | 2.8 | (1,0,5) |
| 67.87 | 1.3810 | 8.7 | (2,2,0) |
| 67.88 | 1.3808 | 10.5 | (2,0,4) |
| 72.62 | 1.3019 | 1.9 | (2,1,4) |
Energy Properties
Formation Energy/atom
-2.32816
eV/atom
Energy/atom
-7.26155
eV/atom
Energy above Hull
0.0390
eV/atom
Uncorrected Energy
-6.6979
eV/atom
Volume/atom
13.24
ų
c/a Ratio
1.9995
Electronic Properties
Metallic
Metal
Band Gap
0
eV
Direct Gap
No
CBM
N/A
eV
Magnetic Properties
Magnetic
Yes
Total Mag. Moment
3.8537
μB
Mag. Ordering
FM
Mag. Sites
2
Magnetization/Volume
0.032340
μB/ų
Elastic Properties
Elastic data not available
Feature Analysis
Composition Overview
Element Composition (atomic fraction)
Composition Info
Major / Matrix Element
O · 0.556
Element Family
Metalloid-Nonmetal
Solute Fraction
0.444
Interstitial Fraction
0.000
High-Entropy Alloy Features
Composite Radar (normalized)
Element-Class Share
Mix Entropy ΔS/R
1.3031
HEA criterion (>1.0 = high entropy)
Mix Entropy ΔS
10.8339
J/mol·K
Ω Parameter
2.8633
Ω > 1.1 favors solid solution
Atomic Size Mismatch δr
53.684%
δr < 6.6% favors single-phase solid solution
Electronegativity Diff Δχ
1.0195
smaller = more stable mixing
VEC
5.000
valence electron concentration, affects phase stability
Mix Enthalpy ΔH_mix
-2.606
kJ/mol; negative = exothermic mixing
Entropy Norm
0.8097
SS Former
0
Phase Tendency
IM
Related Tasks
Citation & References
Materials Project Page
https://materialsproject.org/materials/mp-1042471
Reference Citation
The crystal structure and related material properties of BaYCoCuO5 were obtained from the Materials Project database (MP-ID: mp-1042471, 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_BaYCoCuO5
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 3.90598500
_cell_length_b 3.90598500
_cell_length_c 7.81013100
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural BaYCoCuO5
_chemical_formula_sum 'Ba1 Y1 Co1 Cu1 O5'
_cell_volume 119.15697262
_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 0.00000000 0.00000000 0.99308500 1.0
Y Y1 1 0.00000000 0.00000000 0.46985900 1.0
Co Co2 1 0.50000000 0.50000000 0.70961300 1.0
Cu Cu3 1 0.50000000 0.50000000 0.25578800 1.0
O O4 1 0.00000000 0.50000000 0.63827600 1.0
O O5 1 0.50000000 0.00000000 0.63827600 1.0
O O6 1 0.00000000 0.50000000 0.27233000 1.0
O O7 1 0.50000000 0.00000000 0.27233000 1.0
O O8 1 0.50000000 0.50000000 0.93836000 1.0
