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La2Ga4Cu3Si2

Alexandria ALEX

Alex-ID: agm025102491 · Space group: Cmmm (#65)

Alexandria Database API

Basic Information

Formula
La2Ga4Cu3Si2
Alex-ID
agm025102491
Elements
4
Sites
11
Space group
Cmmm (#65)
Crystal system
orthorhombic
Volume
205.62
ų
Cell a
11.6818
Å
Cell b
11.6818
Å
Cell c
4.3113
Å
α angle
90.00
°
β angle
90.00
°
γ angle
159.54
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
La2Ga4Cu3Si2
La
2.00 · 18.2%
Ga
4.00 · 36.4%
Cu
3.00 · 27.3%
Si
2.00 · 18.2%

Energy & Stability

Energy above hull
0.0361
eV/atom
Formation energy
-0.4799
eV/atom
Corrected total energy
-50.5770
eV
Raw total energy
-50.5770
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
4.3186
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

A2B2C3D4_10_spg65

Decomposition

LaGa3Cu LaGa6Cu La(CuSi)2

Computed at

2024-12-09 16:32:34

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: agm025102491).

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 agm025102491
data_agm025102491
_cell_length_a     11.68175
_cell_length_b     11.68175
_cell_length_c     4.31128
_cell_angle_alpha  90.00000
_cell_angle_beta   90.00000
_cell_angle_gamma  159.54355
_cell_volume       205.61917
_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 0.82822 0.17178 0.00000 1.00000
  La2 La 0.17178 0.82822 0.00000 1.00000
  Ga1 Ga 0.56183 0.43817 0.00000 1.00000
  Ga2 Ga 0.43817 0.56183 0.00000 1.00000
  Ga3 Ga 0.94042 0.05958 0.50000 1.00000
  Ga4 Ga 0.05958 0.94042 0.50000 1.00000
  Cu1 Cu 0.62116 0.37884 0.50000 1.00000
  Cu2 Cu 0.37884 0.62116 0.50000 1.00000
  Cu3 Cu 0.00000 0.00000 0.00000 1.00000
  Si1 Si 0.72254 0.27746 0.50000 1.00000
  Si2 Si 0.27746 0.72254 0.50000 1.00000
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