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LaAl11Cu

Alexandria ALEX

Alex-ID: agm005698659 · Space group: C2/m (#12)

Basic Information

Formula
LaAl11Cu
Alex-ID
agm005698659
Elements
3
Sites
13
Space group
C2/m (#12)
Crystal system
monoclinic
Volume
229.52
ų
Cell a
5.3210
Å
Cell b
7.1229
Å
Cell c
6.9473
Å
α angle
82.72
°
β angle
67.48
°
γ angle
70.67
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
LaAl11Cu
La
1.00 · 7.7%
Al
11.00 · 84.6%
Cu
1.00 · 7.7%

Energy & Stability

Energy above hull
0.0372
eV/atom
Formation energy
-0.1471
eV/atom
Corrected total energy
-52.2008
eV
Raw total energy
-52.2007
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
6.4330
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

ABC11_0_spg12

Decomposition

LaAl5Cu2 La3Al11 Al

Computed at

2023-06-29 13:56:05.241429

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: agm005698659).

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 agm005698659
data_agm005698659
_cell_length_a     5.32099
_cell_length_b     7.12295
_cell_length_c     6.94734
_cell_angle_alpha  82.71657
_cell_angle_beta   67.48338
_cell_angle_gamma  70.66720
_cell_volume       229.52328
_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
  La1 La 0.00000 0.00000 0.00000 1.00000
  Al1 Al 0.28507 0.22936 0.21829 1.00000
  Al2 Al 0.71493 0.77064 0.78171 1.00000
  Al3 Al 0.49663 0.77064 0.21829 1.00000
  Al4 Al 0.50337 0.22936 0.78171 1.00000
  Al5 Al 0.34850 0.64411 0.64523 1.00000
  Al6 Al 0.65150 0.35589 0.35477 1.00000
  Al7 Al 0.00628 0.35589 0.64523 1.00000
  Al8 Al 0.99372 0.64411 0.35477 1.00000
  Al9 Al 0.00000 0.50000 0.00000 1.00000
  Al10 Al 0.50000 0.00000 0.50000 1.00000
  Al11 Al 0.00000 0.00000 0.50000 1.00000
  Cu1 Cu 0.50000 0.50000 0.00000 1.00000
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