BaYCu2O5
High-Entropy Materials HEAMP-ID: mp-1042162 · Space group: P4/mmm (#123)
Basic Information
Formula
BaYCu2O5
MP-ID
mp-1042162
Elements
4
Sites
9
Density
6.2766
g/cm³
Volume
114.64
ų
Cell a
3.8846
Å
Cell b
3.8846
Å
Cell c
7.5971
Å
α Angle
90.00
°
β Angle
90.00
°
γ Angle
90.00
°
Space Group
P4/mmm
Point Group
4/mmm
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 |
|---|---|---|---|
| 22.89 | 3.8846 | 4.7 | (1,0,0) |
| 23.42 | 3.7986 | 1.6 | (0,0,2) |
| 25.76 | 3.4587 | 2.4 | (1,0,1) |
| 32.60 | 2.7468 | 42.8 | (1,1,0) |
| 32.98 | 2.7159 | 100.0 | (1,0,2) |
| 34.73 | 2.5832 | 3.5 | (1,1,1) |
| 35.45 | 2.5324 | 5.0 | (0,0,3) |
| 40.53 | 2.2258 | 10.4 | (1,1,2) |
| 46.77 | 1.9423 | 30.2 | (2,0,0) |
| 47.90 | 1.8993 | 9.4 | (0,0,4) |
| 52.69 | 1.7372 | 1.1 | (2,1,0) |
| 53.72 | 1.7063 | 1.6 | (1,0,4) |
| 58.41 | 1.5799 | 37.5 | (2,1,2) |
| 59.14 | 1.5622 | 20.3 | (1,1,4) |
| 60.03 | 1.5412 | 3.5 | (2,0,3) |
| 66.02 | 1.4150 | 1.2 | (1,0,5) |
| 68.29 | 1.3734 | 8.8 | (2,2,0) |
| 69.18 | 1.3579 | 11.9 | (2,0,4) |
| 73.94 | 1.2819 | 1.4 | (2,1,4) |
| 77.74 | 1.2284 | 7.1 | (3,1,0) |
| 77.95 | 1.2256 | 7.9 | (3,0,2) |
| 79.37 | 1.2073 | 1.4 | (2,2,3) |
| 79.64 | 1.2039 | 6.4 | (1,0,6) |
| 82.54 | 1.1688 | 2.4 | (3,1,2) |
Energy Properties
Formation Energy/atom
-2.23708
eV/atom
Energy/atom
-6.83333
eV/atom
Energy above Hull
0.0601
eV/atom
Uncorrected Energy
-6.4517
eV/atom
Volume/atom
12.74
ų
c/a Ratio
1.9557
Electronic Properties
Metallic
Metal
Band Gap
0
eV
Direct Gap
No
CBM
N/A
eV
Magnetic Properties
Magnetic
No
Total Mag. Moment
0.2454
μB
Mag. Ordering
NM
Mag. Sites
0
Magnetization/Volume
0.002140
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
1.1491
HEA criterion (>1.0 = high entropy)
Mix Entropy ΔS
9.5533
J/mol·K
Ω Parameter
2.8280
Ω > 1.1 favors solid solution
Atomic Size Mismatch δr
53.631%
δr < 6.6% favors single-phase solid solution
Electronegativity Diff Δχ
1.0180
smaller = more stable mixing
VEC
5.222
valence electron concentration, affects phase stability
Mix Enthalpy ΔH_mix
-2.173
kJ/mol; negative = exothermic mixing
Entropy Norm
0.8289
SS Former
0
Phase Tendency
IM
Related Tasks
Citation & References
Materials Project Page
https://materialsproject.org/materials/mp-1042162
Reference Citation
The crystal structure and related material properties of BaYCu2O5 were obtained from the Materials Project database (MP-ID: mp-1042162, 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_BaYCu2O5
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 3.88457100
_cell_length_b 3.88457100
_cell_length_c 7.59713100
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural BaYCu2O5
_chemical_formula_sum 'Ba1 Y1 Cu2 O5'
_cell_volume 114.63988519
_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 0.50000000 0.50000000 0.50000000 1.0
Y Y1 1 0.50000000 0.50000000 0.00000000 1.0
Cu Cu2 1 0.00000000 0.00000000 0.23163700 1.0
Cu Cu3 1 0.00000000 0.00000000 0.76836300 1.0
O O4 1 0.50000000 0.00000000 0.18493700 1.0
O O5 1 0.00000000 0.50000000 0.18493700 1.0
O O6 1 0.50000000 0.00000000 0.81506300 1.0
O O7 1 0.00000000 0.50000000 0.81506300 1.0
O O8 1 0.00000000 0.00000000 0.50000000 1.0
