Ba2AlCu3O8
High-Entropy Materials HEAMP-ID: mp-1042435 · Space group: P4/mmm (#123)
Basic Information
Formula
Ba2AlCu3O8
MP-ID
mp-1042435
Elements
4
Sites
14
Density
6.1279
g/cm³
Volume
168.08
ų
Cell a
3.8104
Å
Cell b
3.8104
Å
Cell c
11.5764
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 |
|---|---|---|---|
| 7.64 | 11.5764 | 18.1 | (0,0,1) |
| 15.31 | 5.7882 | 1.7 | (0,0,2) |
| 23.05 | 3.8588 | 1.3 | (0,0,3) |
| 23.35 | 3.8104 | 1.2 | (1,0,0) |
| 24.60 | 3.6194 | 10.0 | (1,0,1) |
| 28.04 | 3.1827 | 12.7 | (1,0,2) |
| 30.90 | 2.8941 | 3.6 | (0,0,4) |
| 33.04 | 2.7113 | 100.0 | (1,0,3) |
| 33.25 | 2.6944 | 44.5 | (1,1,0) |
| 34.17 | 2.6242 | 5.9 | (1,1,1) |
| 36.79 | 2.4427 | 8.7 | (1,1,2) |
| 38.90 | 2.3153 | 9.8 | (0,0,5) |
| 40.85 | 2.2091 | 8.5 | (1,1,3) |
| 46.02 | 1.9720 | 2.4 | (1,1,4) |
| 47.10 | 1.9294 | 9.2 | (0,0,6) |
| 47.74 | 1.9052 | 32.3 | (2,0,0) |
| 52.08 | 1.7560 | 3.8 | (1,1,5) |
| 53.21 | 1.7213 | 1.3 | (1,0,6) |
| 54.42 | 1.6859 | 2.4 | (2,1,1) |
| 56.28 | 1.6347 | 3.8 | (2,1,2) |
| 57.95 | 1.5913 | 2.2 | (2,0,4) |
| 58.87 | 1.5687 | 20.7 | (1,1,6) |
| 59.28 | 1.5588 | 36.5 | (2,1,3) |
| 61.08 | 1.5171 | 1.3 | (1,0,7) |
Energy Properties
Formation Energy/atom
-1.74541
eV/atom
Energy/atom
-5.99290
eV/atom
Energy above Hull
0.2842
eV/atom
Uncorrected Energy
-5.6003
eV/atom
Volume/atom
12.01
ų
c/a Ratio
3.0381
Electronic Properties
Metallic
Metal
Band Gap
0
eV
Direct Gap
No
CBM
N/A
eV
Magnetic Properties
Magnetic
No
Total Mag. Moment
0.0910
μB
Mag. Ordering
NM
Mag. Sites
0
Magnetization/Volume
0.000540
μB/ų
Elastic Properties
Elastic data not available
Feature Analysis
Composition Overview
Element Composition (atomic fraction)
Composition Info
Major / Matrix Element
O · 0.571
Element Family
Metalloid-Nonmetal
Solute Fraction
0.429
Interstitial Fraction
0.000
High-Entropy Alloy Features
Composite Radar (normalized)
Element-Class Share
Mix Entropy ΔS/R
1.1164
HEA criterion (>1.0 = high entropy)
Mix Entropy ΔS
9.2815
J/mol·K
Ω Parameter
80.6277
Ω > 1.1 favors solid solution
Atomic Size Mismatch δr
54.215%
δr < 6.6% favors single-phase solid solution
Electronegativity Diff Δχ
0.9979
smaller = more stable mixing
VEC
5.143
valence electron concentration, affects phase stability
Mix Enthalpy ΔH_mix
-0.061
kJ/mol; negative = exothermic mixing
Entropy Norm
0.8053
SS Former
0
Phase Tendency
IM
Related Tasks
Citation & References
Materials Project Page
https://materialsproject.org/materials/mp-1042435
Reference Citation
The crystal structure and related material properties of Ba2AlCu3O8 were obtained from the Materials Project database (MP-ID: mp-1042435, 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
Loading 3D structure…
Style: Ball & Stick
|
Drag to rotate · Scroll to zoom · Right-click to pan
Raw CIF Data
# generated using pymatgen
data_Ba2AlCu3O8
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 3.81042400
_cell_length_b 3.81042400
_cell_length_c 11.57635100
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural Ba2AlCu3O8
_chemical_formula_sum 'Ba2 Al1 Cu3 O8'
_cell_volume 168.08087263
_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 0.17146900 1.0
Ba Ba1 1 0.50000000 0.50000000 0.82853100 1.0
Al Al2 1 0.50000000 0.50000000 0.50000000 1.0
Cu Cu3 1 0.00000000 0.00000000 0.35577600 1.0
Cu Cu4 1 0.00000000 0.00000000 0.00000000 1.0
Cu Cu5 1 0.00000000 0.00000000 0.64422400 1.0
O O6 1 0.00000000 0.50000000 0.39753100 1.0
O O7 1 0.50000000 0.00000000 0.39753100 1.0
O O8 1 0.50000000 0.00000000 0.00000000 1.0
O O9 1 0.00000000 0.00000000 0.18291700 1.0
O O10 1 0.00000000 0.50000000 0.60246900 1.0
O O11 1 0.50000000 0.00000000 0.60246900 1.0
O O12 1 0.00000000 0.00000000 0.81708300 1.0
O O13 1 0.00000000 0.50000000 0.00000000 1.0
