BaYCuSbO5
High-Entropy Materials HEA Elasticity Data ELAMP-ID: mp-1042151 · Space group: P4mm (#99)
Basic Information
Formula
BaYCuSbO5
MP-ID
mp-1042151
Elements
5
Sites
9
Density
6.0603
g/cm³
Volume
134.68
ų
Cell a
4.1160
Å
Cell b
4.1160
Å
Cell c
7.9498
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 |
|---|---|---|---|
| 11.13 | 7.9498 | 2.0 | (0,0,1) |
| 24.35 | 3.6552 | 27.7 | (1,0,1) |
| 30.72 | 2.9105 | 58.0 | (1,1,0) |
| 31.28 | 2.8593 | 100.0 | (1,0,2) |
| 33.83 | 2.6499 | 14.8 | (0,0,3) |
| 38.33 | 2.3483 | 4.3 | (1,1,2) |
| 40.49 | 2.2281 | 11.2 | (1,0,3) |
| 44.00 | 2.0580 | 39.1 | (2,0,0) |
| 45.65 | 1.9875 | 3.2 | (0,0,4) |
| 46.34 | 1.9594 | 15.9 | (1,1,3) |
| 50.92 | 1.7933 | 7.6 | (2,1,1) |
| 51.03 | 1.7897 | 1.9 | (1,0,4) |
| 54.97 | 1.6703 | 39.7 | (2,1,2) |
| 56.03 | 1.6413 | 7.9 | (1,1,4) |
| 56.63 | 1.6254 | 12.5 | (2,0,3) |
| 58.01 | 1.5900 | 2.6 | (0,0,5) |
| 61.32 | 1.5118 | 6.0 | (2,1,3) |
| 62.64 | 1.4832 | 11.6 | (1,0,5) |
| 63.98 | 1.4552 | 11.9 | (2,2,0) |
| 65.26 | 1.4296 | 4.3 | (2,0,4) |
| 67.08 | 1.3953 | 3.2 | (1,1,5) |
| 69.53 | 1.3520 | 1.6 | (3,0,1) |
| 69.62 | 1.3505 | 1.6 | (2,1,4) |
| 72.64 | 1.3016 | 10.0 | (3,1,0) |
Energy Properties
Formation Energy/atom
-2.37247
eV/atom
Energy/atom
-6.97203
eV/atom
Energy above Hull
0.2990
eV/atom
Uncorrected Energy
-6.5904
eV/atom
Volume/atom
14.96
ų
c/a Ratio
1.9314
Electronic Properties
Metallic
Metal
Band Gap
0
eV
Direct Gap
No
CBM
N/A
eV
Magnetic Properties
Magnetic
No
Total Mag. Moment
0.0025
μB
Mag. Ordering
NM
Mag. Sites
0
Magnetization/Volume
0.000020
μB/ų
Elastic Properties
KVRH
78.076
GPa
GVRH
35.946
GPa
Young's Modulus E
93.490
GPa
Poisson Ratio ν
0.300
Pugh Ratio K/G
2.172
Vickers Hardness Est.
3.561
GPa
Ductility
Brittle
Anisotropy
2.920
Lame λ
54.112
GPa
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
1.7703
Ω > 1.1 favors solid solution
Atomic Size Mismatch δr
53.608%
δr < 6.6% favors single-phase solid solution
Electronegativity Diff Δχ
1.0081
smaller = more stable mixing
VEC
4.556
valence electron concentration, affects phase stability
Mix Enthalpy ΔH_mix
-3.628
kJ/mol; negative = exothermic mixing
Entropy Norm
0.8097
SS Former
0
Phase Tendency
IM
Elasticity Features
Elastic Modulus Comparison (GPa)
Elastic Features
Elastic Anisotropy AU
2.9200
Homogeneous Poisson ν
0.3000
Debye Temperature
399.1
K
Sound Velocity
2,720.5
m/s
Homogeneity
0.3000
Related Tasks
Citation & References
Materials Project Page
https://materialsproject.org/materials/mp-1042151
Reference Citation
The crystal structure and related material properties of BaYCuSbO5 were obtained from the Materials Project database (MP-ID: mp-1042151, 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_BaYCuSbO5
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.11600300
_cell_length_b 4.11600300
_cell_length_c 7.94982500
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural BaYCuSbO5
_chemical_formula_sum 'Ba1 Y1 Cu1 Sb1 O5'
_cell_volume 134.68180677
_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 0.01447800 1.0
Y Y1 1 0.00000000 0.00000000 0.43900400 1.0
Cu Cu2 1 0.50000000 0.50000000 0.27831300 1.0
Sb Sb3 1 0.50000000 0.50000000 0.68530200 1.0
O O4 1 0.00000000 0.50000000 0.64042100 1.0
O O5 1 0.50000000 0.00000000 0.64042100 1.0
O O6 1 0.00000000 0.50000000 0.27763800 1.0
O O7 1 0.50000000 0.00000000 0.27763800 1.0
O O8 1 0.50000000 0.50000000 0.93470200 1.0
