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LaSi2Ni

Alexandria ALEX

Alex-ID: agm003619862 · Space group: Immm (#71)

Alexandria Database API

Basic Information

Formula
LaSi2Ni
Alex-ID
agm003619862
Elements
3
Sites
16
Space group
Immm (#71)
Crystal system
orthorhombic
Volume
295.25
ų
Cell a
4.1393
Å
Cell b
8.4441
Å
Cell c
9.6677
Å
α angle
115.89
°
β angle
102.36
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
LaSi2Ni
La
4.00 · 25.0%
Si
8.00 · 50.0%
Ni
4.00 · 25.0%

Energy & Stability

Energy above hull
0.1223
eV/atom
Formation energy
-0.6960
eV/atom
Corrected total energy
-97.3646
eV
Raw total energy
-97.3646
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0199
eV
DOS at Fermi level
5.3417
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

ABC2_201_spg71

Decomposition

LaSi2Ni

Computed at

2022-04-15 02:51:35.902278

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: agm003619862).

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 agm003619862
data_agm003619862
_cell_length_a     4.13928
_cell_length_b     8.44413
_cell_length_c     9.66770
_cell_angle_alpha  115.89470
_cell_angle_beta   102.36143
_cell_angle_gamma  90.00000
_cell_volume       295.25165
_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 0.70674 0.70674 0.41348 1.00000
  La2 La 0.50000 0.24825 0.00000 1.00000
  La3 La 0.50000 0.75175 0.00000 1.00000
  La4 La 0.29326 0.29326 0.58652 1.00000
  Si1 Si 0.92790 0.42789 0.85579 1.00000
  Si2 Si 0.68003 0.32542 0.36007 1.00000
  Si3 Si 0.68003 0.03465 0.36007 1.00000
  Si4 Si 0.31997 0.67458 0.63993 1.00000
  Si5 Si 0.09600 0.09600 0.19200 1.00000
  Si6 Si 0.07210 0.57211 0.14421 1.00000
  Si7 Si 0.90400 0.90400 0.80800 1.00000
  Si8 Si 0.31997 0.96535 0.63993 1.00000
  Ni1 Ni 0.85652 0.60549 0.71303 1.00000
  Ni2 Ni 0.14348 0.39451 0.28697 1.00000
  Ni3 Ni 0.14348 0.89246 0.28697 1.00000
  Ni4 Ni 0.85652 0.10754 0.71303 1.00000
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