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LaAlSi2Ni5

Alexandria ALEX

Alex-ID: agm005169770 · Space group: P4/mmm (#123)

Alexandria Database API

Basic Information

Formula
LaAlSi2Ni5
Alex-ID
agm005169770
Elements
4
Sites
9
Space group
P4/mmm (#123)
Crystal system
tetragonal
Volume
143.69
ų
Cell a
3.8168
Å
Cell b
3.8168
Å
Cell c
9.8636
Å
α angle
90.00
°
β angle
90.00
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
LaAlSi2Ni5
La
1.00 · 11.1%
Al
1.00 · 11.1%
Si
2.00 · 22.2%
Ni
5.00 · 55.6%

Energy & Stability

Energy above hull
0.3106
eV/atom
Formation energy
-0.3470
eV/atom
Corrected total energy
-51.5617
eV
Raw total energy
-51.5617
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0266
eV
DOS at Fermi level
5.7395
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

ABC2D5_209_spg123

Decomposition

AlNi LaSi3Ni5 Al3Ni5 La3Ni4

Computed at

2023-01-06 14:27:02.034995

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: agm005169770).

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 agm005169770
data_agm005169770
_cell_length_a     3.81676
_cell_length_b     3.81676
_cell_length_c     9.86363
_cell_angle_alpha  90.00000
_cell_angle_beta   90.00000
_cell_angle_gamma  90.00000
_cell_volume       143.68959
_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 0.00000 0.00000 0.50000 1.00000
  Al1 Al 0.00000 0.00000 0.00000 1.00000
  Si1 Si 0.50000 0.50000 0.27423 1.00000
  Si2 Si 0.50000 0.50000 0.72577 1.00000
  Ni1 Ni 0.00000 0.50000 0.15029 1.00000
  Ni2 Ni 0.50000 0.00000 0.15029 1.00000
  Ni3 Ni 0.00000 0.50000 0.84971 1.00000
  Ni4 Ni 0.50000 0.00000 0.84971 1.00000
  Ni5 Ni 0.50000 0.50000 0.50000 1.00000
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