BaYCuBiO5
High-Entropy Materials HEAMP-ID: mp-1042214 · Space group: P4mm (#99)
Basic Information
Formula
BaYCuBiO5
MP-ID
mp-1042214
Elements
5
Sites
9
Density
6.7189
g/cm³
Volume
143.04
ų
Cell a
3.9396
Å
Cell b
3.9396
Å
Cell c
9.2162
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 |
|---|---|---|---|
| 9.60 | 9.2162 | 5.2 | (0,0,1) |
| 19.26 | 4.6081 | 8.1 | (0,0,2) |
| 22.57 | 3.9396 | 2.7 | (1,0,0) |
| 24.57 | 3.6225 | 44.6 | (1,0,1) |
| 29.07 | 3.0721 | 13.4 | (0,0,3) |
| 29.84 | 2.9944 | 100.0 | (1,0,2) |
| 32.13 | 2.7857 | 47.7 | (1,1,0) |
| 33.61 | 2.6666 | 3.1 | (1,1,1) |
| 37.11 | 2.4226 | 9.6 | (1,0,3) |
| 37.73 | 2.3840 | 2.9 | (1,1,2) |
| 39.10 | 2.3040 | 5.0 | (0,0,4) |
| 43.87 | 2.0636 | 27.1 | (1,1,3) |
| 45.61 | 1.9889 | 11.0 | (1,0,4) |
| 46.08 | 1.9698 | 28.8 | (2,0,0) |
| 49.45 | 1.8432 | 2.8 | (0,0,5) |
| 50.38 | 1.8113 | 2.8 | (2,0,2) |
| 51.47 | 1.7755 | 11.4 | (1,1,4) |
| 52.91 | 1.7305 | 11.8 | (2,1,1) |
| 55.00 | 1.6695 | 11.0 | (1,0,5) |
| 55.41 | 1.6582 | 9.4 | (2,0,3) |
| 55.87 | 1.6457 | 34.6 | (2,1,2) |
| 60.20 | 1.5372 | 6.1 | (1,1,5) |
| 60.25 | 1.5360 | 1.5 | (0,0,6) |
| 60.59 | 1.5283 | 4.2 | (2,1,3) |
Energy Properties
Formation Energy/atom
-2.36844
eV/atom
Energy/atom
-6.94145
eV/atom
Energy above Hull
0.0852
eV/atom
Uncorrected Energy
-6.5598
eV/atom
Volume/atom
15.89
ų
c/a Ratio
2.3394
Electronic Properties
Metallic
Metal
Band Gap
0
eV
Direct Gap
No
CBM
N/A
eV
Magnetic Properties
Magnetic
No
Total Mag. Moment
0.0160
μB
Mag. Ordering
NM
Mag. Sites
0
Magnetization/Volume
0.000110
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
2.6794
Ω > 1.1 favors solid solution
Atomic Size Mismatch δr
53.945%
δr < 6.6% favors single-phase solid solution
Electronegativity Diff Δχ
1.0099
smaller = more stable mixing
VEC
4.556
valence electron concentration, affects phase stability
Mix Enthalpy ΔH_mix
-2.235
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-1042214
Reference Citation
The crystal structure and related material properties of BaYCuBiO5 were obtained from the Materials Project database (MP-ID: mp-1042214, 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_BaYCuBiO5
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 3.93958000
_cell_length_b 3.93958000
_cell_length_c 9.21615100
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural BaYCuBiO5
_chemical_formula_sum 'Ba1 Y1 Cu1 Bi1 O5'
_cell_volume 143.03734152
_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 0.05188800 1.0
Y Y1 1 0.00000000 0.00000000 0.44619600 1.0
Cu Cu2 1 0.50000000 0.50000000 0.26127300 1.0
Bi Bi3 1 0.50000000 0.50000000 0.71260300 1.0
O O4 1 0.00000000 0.50000000 0.58971000 1.0
O O5 1 0.50000000 0.00000000 0.58971000 1.0
O O6 1 0.00000000 0.50000000 0.28148900 1.0
O O7 1 0.50000000 0.00000000 0.28148900 1.0
O O8 1 0.50000000 0.50000000 0.97355700 1.0
