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Ba5Al3Cu2

Alexandria ALEX

Alex-ID: agm005221765 · Space group: R3m (#160)

Basic Information

Formula
Ba5Al3Cu2
Alex-ID
agm005221765
Elements
3
Sites
10
Space group
R3m (#160)
Crystal system
trigonal
Volume
354.41
ų
Cell a
13.3284
Å
Cell b
13.3284
Å
Cell c
13.3284
Å
α angle
24.37
°
β angle
24.37
°
γ angle
24.37
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Ba5Al3Cu2
Ba
5.00 · 50.0%
Al
3.00 · 30.0%
Cu
2.00 · 20.0%

Energy & Stability

Energy above hull
0.2771
eV/atom
Formation energy
0.1154
eV/atom
Corrected total energy
-28.0159
eV
Raw total energy
-28.0159
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
8.6409
Total magnetisation
0.2657
μB

Additional Information

Prototype ID

A2B3C5_389_spg160

Decomposition

BaAl3Cu2 Ba

Computed at

2023-05-18 17:19:29.384142

Citation

Alexandria website
https://alexandria.icams.rub.de/
Attribution

The crystal structure and related material properties of this entry were obtained from the Alexandria database (Alex-ID: agm005221765).

Reference

Th. Cavignac, J. Schmidt, P.-P. De Breuck, A. Loew, T. F. T. Cerqueira, H.-C. Wang, A. Bochkarev, Y. Lysogorskiy, A. H. Romero, R. Drautz, S. Botti and M. A. L. Marques. AI-Driven expansion and application of the Alexandria database. J. Phys. Mater. 9, 025014 (2026). https://doi.org/10.1088/2515-7639/ae6620

BibTeX
@article{Cavignac2026Alexandria,
  author  = {Cavignac, Th{\'e}o and Schmidt, Jonathan and De Breuck, Pierre-Paul and Loew, Antoine
             and Cerqueira, Tiago F. T. and Wang, Hai-Chen and Bochkarev, Anton
             and Lysogorskiy, Yury and Romero, Aldo H. and Drautz, Ralf and Botti, Silvana
             and Marques, Miguel A. L.},
  title   = {{AI}-Driven expansion and application of the {A}lexandria database},
  journal = {Journal of Physics: Materials},
  year    = {2026},
  volume  = {9},
  number  = {2},
  pages   = {025014},
  doi     = {10.1088/2515-7639/ae6620},
  url     = {https://doi.org/10.1088/2515-7639/ae6620}
}

3D Crystal Structure Rendering

Loading 3D structure…

Style: Ball & Stick
Raw CIF Data
# CIF generated by HEAS from Alexandria entry agm005221765
data_agm005221765
_cell_length_a     13.32840
_cell_length_b     13.32840
_cell_length_c     13.32840
_cell_angle_alpha  24.37077
_cell_angle_beta   24.37077
_cell_angle_gamma  24.37077
_cell_volume       354.40666
_symmetry_space_group_name_H-M 'P 1'
_symmetry_Int_Tables_number 1
loop_
_symmetry_equiv_pos_as_xyz
  'x, y, z'
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
  Ba1 Ba 0.17372 0.17372 0.17372 1.00000
  Ba2 Ba 0.90858 0.90858 0.90858 1.00000
  Ba3 Ba 0.00184 0.00184 0.00184 1.00000
  Ba4 Ba 0.36737 0.36737 0.36737 1.00000
  Ba5 Ba 0.47181 0.47181 0.47181 1.00000
  Al1 Al 0.41785 0.92159 0.92159 1.00000
  Al2 Al 0.92159 0.92159 0.41785 1.00000
  Al3 Al 0.92159 0.41785 0.92159 1.00000
  Cu1 Cu 0.80674 0.80674 0.80674 1.00000
  Cu2 Cu 0.63752 0.63752 0.63752 1.00000
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