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La3Sm(SiNi2)4

Alexandria ALEX

Alex-ID: agm050405779 · Space group: R-3m (#166)

Alexandria Database API

Basic Information

Formula
La3Sm(SiNi2)4
Alex-ID
agm050405779
Elements
4
Sites
16
Space group
R-3m (#166)
Crystal system
trigonal
Volume
277.77
ų
Cell a
20.4840
Å
Cell b
20.4840
Å
Cell c
20.4840
Å
α angle
11.12
°
β angle
11.12
°
γ angle
11.12
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
La3Sm(SiNi2)4
La
3.00 · 18.8%
Sm
1.00 · 6.3%
Si
4.00 · 25.0%
Ni
8.00 · 50.0%

Energy & Stability

Energy above hull
0.0220
eV/atom
Formation energy
-0.6575
eV/atom
Corrected total energy
-97.9897
eV
Raw total energy
-97.9897
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
9.1107
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB3C4D8_18_spg12

Decomposition

La(SiNi)2 La3Ni4 Sm(SiNi)2 LaSi3Ni5

Computed at

2025-02-13 14:00:12

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: agm050405779).

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 agm050405779
data_agm050405779
_cell_length_a     20.48404
_cell_length_b     20.48404
_cell_length_c     20.48404
_cell_angle_alpha  11.12047
_cell_angle_beta   11.12047
_cell_angle_gamma  11.12047
_cell_volume       277.76618
_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 0.75081 0.75081 0.75081 1.00000
  La2 La 0.00000 0.00000 0.00000 1.00000
  La3 La 0.24919 0.24919 0.24919 1.00000
  Sm1 Sm 0.50000 0.50000 0.50000 1.00000
  Si1 Si 0.62455 0.62455 0.62455 1.00000
  Si2 Si 0.37545 0.37545 0.37545 1.00000
  Si3 Si 0.87345 0.87345 0.87345 1.00000
  Si4 Si 0.12655 0.12655 0.12655 1.00000
  Ni1 Ni 0.94905 0.94905 0.94905 1.00000
  Ni2 Ni 0.70000 0.70000 0.70000 1.00000
  Ni3 Ni 0.19865 0.19865 0.19865 1.00000
  Ni4 Ni 0.45093 0.45093 0.45093 1.00000
  Ni5 Ni 0.54907 0.54907 0.54907 1.00000
  Ni6 Ni 0.30000 0.30000 0.30000 1.00000
  Ni7 Ni 0.80135 0.80135 0.80135 1.00000
  Ni8 Ni 0.05095 0.05095 0.05095 1.00000
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