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AlCu8

Alexandria ALEX

Alex-ID: agm042453285 · Space group: C2/m (#12)

Basic Information

Formula
AlCu8
Alex-ID
agm042453285
Elements
2
Sites
9
Space group
C2/m (#12)
Crystal system
monoclinic
Volume
109.61
ų
Cell a
4.4490
Å
Cell b
4.4490
Å
Cell c
7.6551
Å
α angle
73.31
°
β angle
106.69
°
γ angle
130.31
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
AlCu8
Al
1.00 · 11.1%
Cu
8.00 · 88.9%

Energy & Stability

Energy above hull
0.0410
eV/atom
Formation energy
-0.0239
eV/atom
Corrected total energy
-37.2398
eV
Raw total energy
-37.2398
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
2.9145
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB8_57_spg69

Decomposition

AlCu3 Cu

Computed at

2025-02-28 10:11:26

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: agm042453285).

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 agm042453285
data_agm042453285
_cell_length_a     4.44904
_cell_length_b     4.44904
_cell_length_c     7.65507
_cell_angle_alpha  73.31403
_cell_angle_beta   106.68597
_cell_angle_gamma  130.30631
_cell_volume       109.61489
_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
  Al1 Al 0.00000 0.00000 0.50000 1.00000
  Cu1 Cu 0.32930 0.67070 0.27479 1.00000
  Cu2 Cu 0.67070 0.32930 0.72521 1.00000
  Cu3 Cu 0.66498 0.33502 0.05387 1.00000
  Cu4 Cu 0.33502 0.66498 0.94613 1.00000
  Cu5 Cu 0.00248 0.99752 0.83462 1.00000
  Cu6 Cu 0.33520 0.66480 0.61295 1.00000
  Cu7 Cu 0.99752 0.00248 0.16538 1.00000
  Cu8 Cu 0.66480 0.33520 0.38705 1.00000
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