BaTaCuO5
High-Entropy Materials HEAMP-ID: mp-1042208 · Space group: P4mm (#99)
Basic Information
Formula
BaTaCuO5
MP-ID
mp-1042208
Elements
4
Sites
8
Density
5.7734
g/cm³
Volume
132.83
ų
Cell a
3.8053
Å
Cell b
3.8053
Å
Cell c
9.1729
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 |
|---|---|---|---|
| 9.64 | 9.1729 | 38.5 | (0,0,1) |
| 19.35 | 4.5864 | 26.6 | (0,0,2) |
| 23.38 | 3.8053 | 15.5 | (1,0,0) |
| 25.34 | 3.5149 | 68.2 | (1,0,1) |
| 29.21 | 3.0576 | 23.1 | (0,0,3) |
| 30.52 | 2.9286 | 100.0 | (1,0,2) |
| 33.30 | 2.6908 | 38.1 | (1,1,0) |
| 34.74 | 2.5820 | 11.8 | (1,1,1) |
| 37.74 | 2.3835 | 1.2 | (1,0,3) |
| 38.80 | 2.3209 | 2.9 | (1,1,2) |
| 39.29 | 2.2932 | 7.4 | (0,0,4) |
| 44.87 | 2.0200 | 25.6 | (1,1,3) |
| 46.22 | 1.9641 | 13.4 | (1,0,4) |
| 47.80 | 1.9027 | 26.2 | (2,0,0) |
| 48.89 | 1.8630 | 3.0 | (2,0,1) |
| 49.70 | 1.8346 | 2.7 | (0,0,5) |
| 52.04 | 1.7574 | 7.1 | (2,0,2) |
| 52.42 | 1.7454 | 9.6 | (1,1,4) |
| 53.87 | 1.7018 | 3.1 | (2,1,0) |
| 54.87 | 1.6732 | 16.8 | (2,1,1) |
| 55.62 | 1.6526 | 18.0 | (1,0,5) |
| 57.01 | 1.6154 | 13.9 | (2,0,3) |
| 57.79 | 1.5955 | 32.6 | (2,1,2) |
| 60.56 | 1.5288 | 2.1 | (0,0,6) |
Energy Properties
Formation Energy/atom
-2.41144
eV/atom
Energy/atom
-7.73955
eV/atom
Energy above Hull
0.2196
eV/atom
Uncorrected Energy
-7.3102
eV/atom
Volume/atom
16.60
ų
c/a Ratio
2.4105
Electronic Properties
Metallic
Metal
Band Gap
0
eV
Direct Gap
No
CBM
N/A
eV
Magnetic Properties
Magnetic
No
Total Mag. Moment
0.0445
μB
Mag. Ordering
NM
Mag. Sites
0
Magnetization/Volume
0.000330
μB/ų
Elastic Properties
Elastic data not available
Feature Analysis
Composition Overview
Element Composition (atomic fraction)
Composition Info
Major / Matrix Element
O · 0.625
Element Family
Metalloid-Nonmetal
Solute Fraction
0.375
Interstitial Fraction
0.000
High-Entropy Alloy Features
Composite Radar (normalized)
Element-Class Share
Mix Entropy ΔS/R
1.0735
HEA criterion (>1.0 = high entropy)
Mix Entropy ΔS
8.9254
J/mol·K
Ω Parameter
52.8564
Ω > 1.1 favors solid solution
Atomic Size Mismatch δr
55.663%
δr < 6.6% favors single-phase solid solution
Electronegativity Diff Δχ
1.0058
smaller = more stable mixing
VEC
4.750
valence electron concentration, affects phase stability
Mix Enthalpy ΔH_mix
0.125
kJ/mol; negative = exothermic mixing
Entropy Norm
0.7744
SS Former
0
Phase Tendency
IM
Related Tasks
Citation & References
Materials Project Page
https://materialsproject.org/materials/mp-1042208
Reference Citation
The crystal structure and related material properties of BaTaCuO5 were obtained from the Materials Project database (MP-ID: mp-1042208, 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_BaTaCuO5
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 3.80533500
_cell_length_b 3.80533500
_cell_length_c 9.17285400
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural BaTaCuO5
_chemical_formula_sum 'Ba1 Ta1 Cu1 O5'
_cell_volume 132.82819538
_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 0.02930300 1.0
Ta Ta1 1 0.00000000 0.00000000 0.70839500 1.0
Cu Cu2 1 0.00000000 0.00000000 0.27530600 1.0
O O3 1 0.50000000 0.00000000 0.66361000 1.0
O O4 1 0.00000000 0.50000000 0.66361000 1.0
O O5 1 0.50000000 0.00000000 0.23567500 1.0
O O6 1 0.00000000 0.50000000 0.23567500 1.0
O O7 1 0.00000000 0.00000000 0.91229700 1.0
