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Li2AlCu6

Alexandria ALEX

Alex-ID: agm003489166 · Space group: C2/m (#12)

Basic Information

Formula
Li2AlCu6
Alex-ID
agm003489166
Elements
3
Sites
9
Space group
C2/m (#12)
Crystal system
monoclinic
Volume
118.99
ų
Cell a
6.4069
Å
Cell b
4.6131
Å
Cell c
4.6131
Å
α angle
66.68
°
β angle
74.93
°
γ angle
74.93
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Li2AlCu6
Li
2.00 · 22.2%
Al
1.00 · 11.1%
Cu
6.00 · 66.7%

Energy & Stability

Energy above hull
0.1127
eV/atom
Formation energy
0.0146
eV/atom
Corrected total energy
-32.4011
eV
Raw total energy
-32.4011
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
3.1741
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB2C6_1034_spg12

Decomposition

LiAlCu6 LiAlCu2 LiCu2

Computed at

2022-02-28 09:31:51.696398

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: agm003489166).

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 agm003489166
data_agm003489166
_cell_length_a     6.40690
_cell_length_b     4.61312
_cell_length_c     4.61312
_cell_angle_alpha  66.67877
_cell_angle_beta   74.93269
_cell_angle_gamma  74.93269
_cell_volume       118.98947
_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
  Li1 Li 0.90103 0.66897 0.66897 1.00000
  Li2 Li 0.09897 0.33103 0.33103 1.00000
  Al1 Al 0.00000 0.00000 0.00000 1.00000
  Cu1 Cu 0.30050 0.30638 0.79107 1.00000
  Cu2 Cu 0.46651 0.76001 0.76001 1.00000
  Cu3 Cu 0.30050 0.79107 0.30638 1.00000
  Cu4 Cu 0.69950 0.69362 0.20893 1.00000
  Cu5 Cu 0.53349 0.23999 0.23999 1.00000
  Cu6 Cu 0.69950 0.20893 0.69362 1.00000
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