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Ba2Al3Cu

Alexandria ALEX

Alex-ID: agm012170357 · Space group: Cm (#8)

Basic Information

Formula
Ba2Al3Cu
Alex-ID
agm012170357
Elements
3
Sites
6
Space group
Cm (#8)
Crystal system
monoclinic
Volume
166.00
ų
Cell a
6.5262
Å
Cell b
6.5262
Å
Cell c
7.9041
Å
α angle
54.61
°
β angle
125.39
°
γ angle
141.35
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Ba2Al3Cu
Ba
2.00 · 33.3%
Al
3.00 · 50.0%
Cu
1.00 · 16.7%

Energy & Stability

Energy above hull
0.0570
eV/atom
Formation energy
-0.1785
eV/atom
Corrected total energy
-20.3133
eV
Raw total energy
-20.3133
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0608
eV
DOS at Fermi level
4.3644
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB2C3_139_spg8

Decomposition

BaAl3Cu2 Ba4Al5 Ba

Computed at

2025-04-13 14:55:43

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: agm012170357).

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 agm012170357
data_agm012170357
_cell_length_a     6.52621
_cell_length_b     6.52621
_cell_length_c     7.90407
_cell_angle_alpha  54.61152
_cell_angle_beta   125.38848
_cell_angle_gamma  141.35277
_cell_volume       165.99678
_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 0.07147 0.92853 0.85368 1.00000
  Ba2 Ba 0.92453 0.07547 0.14595 1.00000
  Al1 Al 0.62330 0.37670 0.56680 1.00000
  Al2 Al 0.72918 0.27082 0.35543 1.00000
  Al3 Al 0.27833 0.72167 0.64336 1.00000
  Cu1 Cu 0.37070 0.62930 0.43477 1.00000
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