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Ba3Al2Cu7

Alexandria ALEX

Alex-ID: agm024509968 · Space group: R-3m (#166)

Basic Information

Formula
Ba3Al2Cu7
Alex-ID
agm024509968
Elements
3
Sites
12
Space group
R-3m (#166)
Crystal system
trigonal
Volume
259.42
ų
Cell a
8.4495
Å
Cell b
8.4495
Å
Cell c
8.4495
Å
α angle
43.51
°
β angle
43.51
°
γ angle
43.51
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Ba3Al2Cu7
Ba
3.00 · 25.0%
Al
2.00 · 16.7%
Cu
7.00 · 58.3%

Energy & Stability

Energy above hull
0.1053
eV/atom
Formation energy
-0.0173
eV/atom
Corrected total energy
-42.5870
eV
Raw total energy
-42.5870
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
7.3680
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

A2B3C7_68_spg146

Decomposition

BaAl6Cu7 Cu BaCu

Computed at

2025-05-15 09:28:46

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: agm024509968).

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 agm024509968
data_agm024509968
_cell_length_a     8.44946
_cell_length_b     8.44946
_cell_length_c     8.44946
_cell_angle_alpha  43.50736
_cell_angle_beta   43.50736
_cell_angle_gamma  43.50736
_cell_volume       259.41902
_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 0.00000 0.00000 0.00000 1.00000
  Ba2 Ba 0.15488 0.15488 0.15488 1.00000
  Ba3 Ba 0.84512 0.84512 0.84512 1.00000
  Al1 Al 0.30848 0.30848 0.30848 1.00000
  Al2 Al 0.69152 0.69152 0.69152 1.00000
  Cu1 Cu 0.50000 0.50000 0.50000 1.00000
  Cu2 Cu 0.14444 0.53575 0.53575 1.00000
  Cu3 Cu 0.53575 0.53575 0.14444 1.00000
  Cu4 Cu 0.53575 0.14444 0.53575 1.00000
  Cu5 Cu 0.85556 0.46425 0.46425 1.00000
  Cu6 Cu 0.46425 0.85556 0.46425 1.00000
  Cu7 Cu 0.46425 0.46425 0.85556 1.00000
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