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LaCu4Si3

Alexandria ALEX

Alex-ID: agm006091663 · Space group: P4/mmm (#123)

Alexandria Database API

Basic Information

Formula
LaCu4Si3
Alex-ID
agm006091663
Elements
3
Sites
8
Space group
P4/mmm (#123)
Crystal system
tetragonal
Volume
128.39
ų
Cell a
4.1201
Å
Cell b
4.1201
Å
Cell c
7.5634
Å
α angle
90.00
°
β angle
90.00
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
LaCu4Si3
Si
3.00 · 37.5%
Cu
4.00 · 50.0%
La
1.00 · 12.5%

Energy & Stability

Energy above hull
0.0436
eV/atom
Formation energy
-0.3209
eV/atom
Corrected total energy
-40.4036
eV
Raw total energy
-40.4036
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
3.6638
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB3C4_32_spg123

Decomposition

Cu15Si4 La(CuSi)2 Si

Computed at

2023-10-05 14:42:43.594414

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: agm006091663).

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 agm006091663
data_agm006091663
_cell_length_a     4.12014
_cell_length_b     4.12014
_cell_length_c     7.56337
_cell_angle_alpha  90.00000
_cell_angle_beta   90.00000
_cell_angle_gamma  90.00000
_cell_volume       128.39207
_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
  Si1 Si 0.00000 0.00000 0.00000 1.00000
  Si2 Si 0.50000 0.50000 0.34113 1.00000
  Si3 Si 0.50000 0.50000 0.65887 1.00000
  Cu1 Cu 0.50000 0.00000 0.17192 1.00000
  Cu2 Cu 0.00000 0.50000 0.17192 1.00000
  Cu3 Cu 0.50000 0.00000 0.82808 1.00000
  Cu4 Cu 0.00000 0.50000 0.82808 1.00000
  La1 La 0.00000 0.00000 0.50000 1.00000
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