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La2Sm3Si4

Alexandria ALEX

Alex-ID: agm005679975 · Space group: P2_1/c (#14)

Alexandria Database API

Basic Information

Formula
La2Sm3Si4
Alex-ID
agm005679975
Elements
3
Sites
18
Space group
P2_1/c (#14)
Crystal system
monoclinic
Volume
467.74
ų
Cell a
7.7343
Å
Cell b
7.9028
Å
Cell c
7.9595
Å
α angle
90.00
°
β angle
90.00
°
γ angle
105.96
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
La2Sm3Si4
La
4.00 · 22.2%
Sm
6.00 · 33.3%
Si
8.00 · 44.4%

Energy & Stability

Energy above hull
0.0000
eV/atom
Formation energy
-0.7233
eV/atom
Corrected total energy
-104.4540
eV
Raw total energy
-104.4540
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0001
eV
DOS at Fermi level
20.1085
Total magnetisation
0.0019
μB

Additional Information

Prototype ID

A2B3C4_99_spg14

Decomposition

La2Sm3Si4

Computed at

2023-06-28 08:14:25.414370

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: agm005679975).

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 agm005679975
data_agm005679975
_cell_length_a     7.73431
_cell_length_b     7.90280
_cell_length_c     7.95945
_cell_angle_alpha  90.00000
_cell_angle_beta   90.00000
_cell_angle_gamma  105.96396
_cell_volume       467.74095
_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 0.59019 0.20154 0.31947 1.00000
  La2 La 0.90981 0.79846 0.81947 1.00000
  La3 La 0.40981 0.79846 0.68053 1.00000
  La4 La 0.09019 0.20154 0.18053 1.00000
  Sm1 Sm 0.00000 0.50000 0.50000 1.00000
  Sm2 Sm 0.50000 0.50000 0.00000 1.00000
  Sm3 Sm 0.75485 0.24302 0.81786 1.00000
  Sm4 Sm 0.74515 0.75698 0.31786 1.00000
  Sm5 Sm 0.24515 0.75698 0.18214 1.00000
  Sm6 Sm 0.25485 0.24302 0.68214 1.00000
  Si1 Si 0.88581 0.08007 0.52770 1.00000
  Si2 Si 0.61419 0.91993 0.02770 1.00000
  Si3 Si 0.11419 0.91993 0.47230 1.00000
  Si4 Si 0.38581 0.08007 0.97230 1.00000
  Si5 Si 0.88069 0.49458 0.11549 1.00000
  Si6 Si 0.61931 0.50542 0.61549 1.00000
  Si7 Si 0.11931 0.50542 0.88451 1.00000
  Si8 Si 0.38069 0.49458 0.38451 1.00000
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