Ba2AlCu3O7
High-Entropy Materials HEAMP-ID: mp-1048073 · Space group: Pmmm (#47)
Basic Information
Formula
Ba2AlCu3O7
MP-ID
mp-1048073
Elements
4
Sites
13
Density
5.9598
g/cm³
Volume
168.36
ų
Cell a
3.6949
Å
Cell b
3.8418
Å
Cell c
11.8608
Å
α Angle
90.00
°
β Angle
90.00
°
γ Angle
90.00
°
Space Group
Pmmm
Point Group
mmm
Crystal System
Orthorhombic
Bravais Lattice
oP
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 |
|---|---|---|---|
| 7.45 | 11.8608 | 8.4 | (0,0,1) |
| 14.94 | 5.9304 | 8.4 | (0,0,2) |
| 22.49 | 3.9536 | 5.1 | (0,0,3) |
| 23.15 | 3.8418 | 2.6 | (0,1,0) |
| 24.35 | 3.6549 | 11.5 | (0,1,1) |
| 25.25 | 3.5277 | 4.4 | (1,0,1) |
| 27.67 | 3.2244 | 24.2 | (0,1,2) |
| 28.46 | 3.1360 | 32.5 | (1,0,2) |
| 30.14 | 2.9652 | 5.6 | (0,0,4) |
| 32.50 | 2.7552 | 89.7 | (0,1,3) |
| 33.19 | 2.6995 | 100.0 | (1,0,3) |
| 33.65 | 2.6631 | 98.4 | (1,1,0) |
| 34.52 | 2.5984 | 11.3 | (1,1,1) |
| 37.00 | 2.4294 | 15.3 | (1,1,2) |
| 37.93 | 2.3722 | 32.5 | (0,0,5) |
| 38.35 | 2.3473 | 3.7 | (0,1,4) |
| 38.95 | 2.3126 | 1.7 | (1,0,4) |
| 40.86 | 2.2088 | 15.6 | (1,1,3) |
| 44.91 | 2.0184 | 1.1 | (0,1,5) |
| 45.91 | 1.9768 | 12.5 | (0,0,6) |
| 47.32 | 1.9209 | 33.5 | (0,2,0) |
| 49.33 | 1.8475 | 29.3 | (2,0,0) |
| 51.60 | 1.7713 | 21.4 | (1,1,5) |
| 52.03 | 1.7578 | 1.9 | (0,1,6) |
Energy Properties
Formation Energy/atom
-1.85919
eV/atom
Energy/atom
-6.05279
eV/atom
Energy above Hull
0.2779
eV/atom
Uncorrected Energy
-5.6829
eV/atom
Volume/atom
12.95
ų
c/a Ratio
3.2101
Electronic Properties
Metallic
Metal
Band Gap
0
eV
Direct Gap
No
CBM
N/A
eV
Magnetic Properties
Magnetic
No
Total Mag. Moment
0.0003
μB
Mag. Ordering
NM
Mag. Sites
0
Magnetization/Volume
0.000000
μB/ų
Elastic Properties
Elastic data not available
Feature Analysis
Composition Overview
Element Composition (atomic fraction)
Composition Info
Major / Matrix Element
O · 0.538
Element Family
Metalloid-Nonmetal
Solute Fraction
0.462
Interstitial Fraction
0.000
High-Entropy Alloy Features
Composite Radar (normalized)
Element-Class Share
Mix Entropy ΔS/R
1.1570
HEA criterion (>1.0 = high entropy)
Mix Entropy ΔS
9.6192
J/mol·K
Ω Parameter
77.0210
Ω > 1.1 favors solid solution
Atomic Size Mismatch δr
53.274%
δr < 6.6% favors single-phase solid solution
Electronegativity Diff Δχ
1.0079
smaller = more stable mixing
VEC
5.231
valence electron concentration, affects phase stability
Mix Enthalpy ΔH_mix
-0.071
kJ/mol; negative = exothermic mixing
Entropy Norm
0.8346
SS Former
0
Phase Tendency
IM
Related Tasks
Citation & References
Materials Project Page
https://materialsproject.org/materials/mp-1048073
Reference Citation
The crystal structure and related material properties of Ba2AlCu3O7 were obtained from the Materials Project database (MP-ID: mp-1048073, 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_Ba2AlCu3O7
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 3.69489200
_cell_length_b 3.84180300
_cell_length_c 11.86076500
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural Ba2AlCu3O7
_chemical_formula_sum 'Ba2 Al1 Cu3 O7'
_cell_volume 168.36411865
_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 0.31652100 1.0
Ba Ba1 1 0.00000000 0.00000000 0.68347900 1.0
Al Al2 1 0.00000000 0.00000000 0.00000000 1.0
Cu Cu3 1 0.50000000 0.50000000 0.13350900 1.0
Cu Cu4 1 0.50000000 0.50000000 0.86649100 1.0
Cu Cu5 1 0.50000000 0.50000000 0.50000000 1.0
O O6 1 0.50000000 0.00000000 0.50000000 1.0
O O7 1 0.00000000 0.50000000 0.10280300 1.0
O O8 1 0.00000000 0.50000000 0.89719700 1.0
O O9 1 0.50000000 0.00000000 0.10358200 1.0
O O10 1 0.50000000 0.00000000 0.89641800 1.0
O O11 1 0.50000000 0.50000000 0.34106300 1.0
O O12 1 0.50000000 0.50000000 0.65893700 1.0
