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HEAS Data Platform · Materials Science Database

La3SiNi3

Alexandria ALEX

Alex-ID: agm005929366 · Space group: C2/m (#12)

Basic Information

Formula
La3SiNi3
Alex-ID
agm005929366
Elements
3
Sites
14
Space group
C2/m (#12)
Crystal system
monoclinic
Volume
308.60
ų
Cell a
4.0134
Å
Cell b
5.9603
Å
Cell c
13.8596
Å
α angle
84.87
°
β angle
81.67
°
γ angle
70.33
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
La3SiNi3
La
6.00 · 42.9%
Si
2.00 · 14.3%
Ni
6.00 · 42.9%

Energy & Stability

Energy above hull
0.1028
eV/atom
Formation energy
-0.4792
eV/atom
Corrected total energy
-81.8228
eV
Raw total energy
-81.8228
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0068
eV
DOS at Fermi level
12.6093
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB3C3_609_spg12

Decomposition

La2Si3Ni La7Si5Ni2 La3Ni4

Computed at

2023-08-06 19:02:03.657728

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: agm005929366).

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 agm005929366
data_agm005929366
_cell_length_a     4.01344
_cell_length_b     5.96033
_cell_length_c     13.85962
_cell_angle_alpha  84.87377
_cell_angle_beta   81.67495
_cell_angle_gamma  70.32536
_cell_volume       308.60324
_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 0.52597 0.33376 0.61431 1.00000
  La2 La 0.47403 0.66624 0.38569 1.00000
  La3 La 0.25893 0.25579 0.22635 1.00000
  La4 La 0.74107 0.74421 0.77365 1.00000
  La5 La 0.40345 0.27066 0.92243 1.00000
  La6 La 0.59655 0.72934 0.07757 1.00000
  Si1 Si 0.75424 0.10327 0.38826 1.00000
  Si2 Si 0.24576 0.89673 0.61174 1.00000
  Ni1 Ni 0.80299 0.86126 0.53277 1.00000
  Ni2 Ni 0.19701 0.13874 0.46723 1.00000
  Ni3 Ni 0.10405 0.86625 0.92566 1.00000
  Ni4 Ni 0.89595 0.13375 0.07434 1.00000
  Ni5 Ni 0.94708 0.86648 0.23935 1.00000
  Ni6 Ni 0.05292 0.13352 0.76065 1.00000
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