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HEAS Data Platform · Materials Science Database

LaSi3NiOs

Alexandria ALEX

Alex-ID: agm005043682 · Space group: Cmcm (#63)

Basic Information

Formula
LaSi3NiOs
Alex-ID
agm005043682
Elements
4
Sites
12
Space group
Cmcm (#63)
Crystal system
orthorhombic
Volume
222.42
ų
Cell a
5.7667
Å
Cell b
6.2820
Å
Cell c
6.8966
Å
α angle
117.09
°
β angle
90.00
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
LaSi3NiOs
La
2.00 · 16.7%
Si
6.00 · 50.0%
Ni
2.00 · 16.7%
Os
2.00 · 16.7%

Energy & Stability

Energy above hull
0.2942
eV/atom
Formation energy
-0.4116
eV/atom
Corrected total energy
-81.3594
eV
Raw total energy
-81.3594
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
6.1986
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

ABCD3_391_spg63

Decomposition

La2Si5Ni3 LaSi3Ni5 La2Si5Os3 Si2Os

Computed at

2022-07-09 19:15:38.943043

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: agm005043682).

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 agm005043682
data_agm005043682
_cell_length_a     5.76670
_cell_length_b     6.28199
_cell_length_c     6.89662
_cell_angle_alpha  117.09320
_cell_angle_beta   90.00000
_cell_angle_gamma  90.00000
_cell_volume       222.42366
_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 0.24773 0.49547 1.00000
  La2 La 0.25000 0.75227 0.50453 1.00000
  Si1 Si 0.25000 0.22222 0.44444 1.00000
  Si2 Si 0.00000 0.30200 1.00000 1.00000
  Si3 Si 0.50000 0.69800 0.00000 1.00000
  Si4 Si 0.50000 0.30200 1.00000 1.00000
  Si5 Si 0.00000 0.69800 0.00000 1.00000
  Si6 Si 0.75000 0.77778 0.55556 1.00000
  Ni1 Ni 0.25000 0.39402 0.78804 1.00000
  Ni2 Ni 0.75000 0.60598 0.21196 1.00000
  Os1 Os 0.25000 0.04068 0.08137 1.00000
  Os2 Os 0.75000 0.95932 0.91863 1.00000
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