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La3Al3Cu2

Alexandria ALEX

Alex-ID: agm005575813 · Space group: Pnma (#62)

Alexandria Database API

Basic Information

Formula
La3Al3Cu2
Alex-ID
agm005575813
Elements
3
Sites
32
Space group
Pnma (#62)
Crystal system
orthorhombic
Volume
747.63
ų
Cell a
5.6799
Å
Cell b
8.5051
Å
Cell c
15.4763
Å
α angle
90.00
°
β angle
90.00
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
La3Al3Cu2
La
12.00 · 37.5%
Al
12.00 · 37.5%
Cu
8.00 · 25.0%

Energy & Stability

Energy above hull
0.0561
eV/atom
Formation energy
-0.3156
eV/atom
Corrected total energy
-147.4553
eV
Raw total energy
-147.4552
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0013
eV
DOS at Fermi level
24.3531
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

A2B3C3_8_spg62

Decomposition

LaAlCu LaAl

Computed at

2023-06-05 16:24:20.768899

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: agm005575813).

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 agm005575813
data_agm005575813
_cell_length_a     5.67988
_cell_length_b     8.50510
_cell_length_c     15.47630
_cell_angle_alpha  90.00000
_cell_angle_beta   90.00000
_cell_angle_gamma  90.00000
_cell_volume       747.62808
_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 0.11222 0.45393 0.38847 1.00000
  La2 La 0.61222 0.04607 0.61153 1.00000
  La3 La 0.88778 0.54607 0.88847 1.00000
  La4 La 0.38778 0.95393 0.11153 1.00000
  La5 La 0.88778 0.54607 0.61153 1.00000
  La6 La 0.38778 0.95393 0.38847 1.00000
  La7 La 0.11222 0.45393 0.11153 1.00000
  La8 La 0.61222 0.04607 0.88847 1.00000
  La9 La 0.57389 0.30209 0.25000 1.00000
  La10 La 0.07389 0.19791 0.75000 1.00000
  La11 La 0.42611 0.69791 0.75000 1.00000
  La12 La 0.92611 0.80209 0.25000 1.00000
  Al1 Al 0.06270 0.15402 0.25000 1.00000
  Al2 Al 0.56270 0.34598 0.75000 1.00000
  Al3 Al 0.93730 0.84598 0.75000 1.00000
  Al4 Al 0.43730 0.65402 0.25000 1.00000
  Al5 Al 0.61441 0.31454 0.46661 1.00000
  Al6 Al 0.11441 0.18546 0.53339 1.00000
  Al7 Al 0.38559 0.68546 0.96661 1.00000
  Al8 Al 0.88559 0.81454 0.03339 1.00000
  Al9 Al 0.38559 0.68546 0.53339 1.00000
  Al10 Al 0.88559 0.81454 0.46661 1.00000
  Al11 Al 0.61441 0.31454 0.03339 1.00000
  Al12 Al 0.11441 0.18546 0.96661 1.00000
  Cu1 Cu 0.87640 0.10017 0.39942 1.00000
  Cu2 Cu 0.37640 0.39983 0.60058 1.00000
  Cu3 Cu 0.12360 0.89983 0.89942 1.00000
  Cu4 Cu 0.62360 0.60017 0.10058 1.00000
  Cu5 Cu 0.12360 0.89983 0.60058 1.00000
  Cu6 Cu 0.62360 0.60017 0.39942 1.00000
  Cu7 Cu 0.87640 0.10017 0.10058 1.00000
  Cu8 Cu 0.37640 0.39983 0.89942 1.00000
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