Navigation

HEAS Data Platform · Materials Science Database

LaAl4Cu9

Alexandria ALEX

Alex-ID: agm022500487 · Space group: I4/mcm (#140)

Alexandria Database API

Basic Information

Formula
LaAl4Cu9
Alex-ID
agm022500487
Elements
3
Sites
28
Space group
I4/mcm (#140)
Crystal system
tetragonal
Volume
409.96
ų
Cell a
8.3421
Å
Cell b
8.3421
Å
Cell c
8.3421
Å
α angle
120.09
°
β angle
120.09
°
γ angle
89.85
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
LaAl4Cu9
La
2.00 · 7.1%
Al
8.00 · 28.6%
Cu
18.00 · 64.3%

Energy & Stability

Energy above hull
0.0000
eV/atom
Formation energy
-0.2627
eV/atom
Corrected total energy
-122.0550
eV
Raw total energy
-122.0550
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
14.0124
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB4C9_5_spg140

Decomposition

LaAl4Cu9

Computed at

2024-10-26 09:03:47.145274

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: agm022500487).

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 agm022500487
data_agm022500487
_cell_length_a     8.34210
_cell_length_b     8.34210
_cell_length_c     8.34210
_cell_angle_alpha  120.08640
_cell_angle_beta   120.08640
_cell_angle_gamma  89.85042
_cell_volume       409.96007
_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 0.75000 0.75000 0.00000 1.00000
  La2 La 0.25000 0.25000 0.00000 1.00000
  Al1 Al 0.93999 0.80124 0.50000 1.00000
  Al2 Al 0.30124 0.43999 0.50000 1.00000
  Al3 Al 0.19876 0.69876 0.13875 1.00000
  Al4 Al 0.56001 0.06001 0.86125 1.00000
  Al5 Al 0.06001 0.19876 0.50000 1.00000
  Al6 Al 0.69876 0.56001 0.50000 1.00000
  Al7 Al 0.43999 0.93999 0.13875 1.00000
  Al8 Al 0.80124 0.30124 0.86125 1.00000
  Cu1 Cu 0.93973 0.20396 0.14369 1.00000
  Cu2 Cu 0.06027 0.79604 0.85631 1.00000
  Cu3 Cu 0.43973 0.29604 0.73577 1.00000
  Cu4 Cu 0.56027 0.70396 0.26423 1.00000
  Cu5 Cu 0.70396 0.43973 0.14369 1.00000
  Cu6 Cu 0.29604 0.56027 0.85631 1.00000
  Cu7 Cu 0.79604 0.93973 0.73577 1.00000
  Cu8 Cu 0.20396 0.06027 0.26423 1.00000
  Cu9 Cu 0.00000 0.50000 0.50000 1.00000
  Cu10 Cu 0.50000 0.00000 0.50000 1.00000
  Cu11 Cu 0.56291 0.29490 0.50000 1.00000
  Cu12 Cu 0.79490 0.06291 0.50000 1.00000
  Cu13 Cu 0.70510 0.20510 0.26801 1.00000
  Cu14 Cu 0.93709 0.43709 0.73199 1.00000
  Cu15 Cu 0.43709 0.70510 0.50000 1.00000
  Cu16 Cu 0.20510 0.93709 0.50000 1.00000
  Cu17 Cu 0.06291 0.56291 0.26801 1.00000
  Cu18 Cu 0.29490 0.79490 0.73199 1.00000
Get direct link