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LaGaSiNi3

Alexandria ALEX

Alex-ID: agm005043635 · Space group: Cmcm (#63)

Basic Information

Formula
LaGaSiNi3
Alex-ID
agm005043635
Elements
4
Sites
12
Space group
Cmcm (#63)
Crystal system
orthorhombic
Volume
204.24
ų
Cell a
5.5625
Å
Cell b
6.3118
Å
Cell c
6.6182
Å
α angle
118.48
°
β angle
90.00
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
LaGaSiNi3
La
2.00 · 16.7%
Ga
2.00 · 16.7%
Si
2.00 · 16.7%
Ni
6.00 · 50.0%

Energy & Stability

Energy above hull
0.1970
eV/atom
Formation energy
-0.4233
eV/atom
Corrected total energy
-66.5422
eV
Raw total energy
-66.5422
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0023
eV
DOS at Fermi level
5.8369
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

ABCD3_367_spg63

Decomposition

LaGaNi2 LaGa2Ni LaGa2Ni3 LaSi3Ni5

Computed at

2022-07-07 07:53:38.704741

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: agm005043635).

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 agm005043635
data_agm005043635
_cell_length_a     5.56249
_cell_length_b     6.31184
_cell_length_c     6.61822
_cell_angle_alpha  118.48008
_cell_angle_beta   90.00000
_cell_angle_gamma  90.00000
_cell_volume       204.24317
_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 0.27710 0.55420 1.00000
  La2 La 0.25000 0.72290 0.44580 1.00000
  Ga1 Ga 0.25000 0.98891 0.97781 1.00000
  Ga2 Ga 0.75000 0.01109 0.02219 1.00000
  Si1 Si 0.25000 0.38515 0.77030 1.00000
  Si2 Si 0.75000 0.61485 0.22970 1.00000
  Ni1 Ni 0.25000 0.19164 0.38328 1.00000
  Ni2 Ni 0.00000 0.30218 0.00000 1.00000
  Ni3 Ni 0.50000 0.69782 1.00000 1.00000
  Ni4 Ni 0.50000 0.30218 0.00000 1.00000
  Ni5 Ni 0.00000 0.69782 1.00000 1.00000
  Ni6 Ni 0.75000 0.80836 0.61672 1.00000
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