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La3(SmBi2)2

Alexandria ALEX

Alex-ID: agm003340407 · Space group: C2/m (#12)

Basic Information

Formula
La3(SmBi2)2
Alex-ID
agm003340407
Elements
3
Sites
9
Space group
C2/m (#12)
Crystal system
monoclinic
Volume
306.52
ų
Cell a
4.8887
Å
Cell b
8.2636
Å
Cell c
10.7393
Å
α angle
130.01
°
β angle
90.00
°
γ angle
107.21
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
La3(SmBi2)2
La
3.00 · 33.3%
Sm
2.00 · 22.2%
Bi
4.00 · 44.4%

Energy & Stability

Energy above hull
0.1327
eV/atom
Formation energy
-0.7963
eV/atom
Corrected total energy
-46.9202
eV
Raw total energy
-46.9202
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
6.9858
Total magnetisation
-0.0002
μB

Additional Information

Prototype ID

A2B3C4_311_spg12

Decomposition

La5Bi3 Sm5Bi3 LaBi

Computed at

2022-01-29 18:31:34.448693

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: agm003340407).

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 agm003340407
data_agm003340407
_cell_length_a     4.88866
_cell_length_b     8.26365
_cell_length_c     10.73934
_cell_angle_alpha  130.01077
_cell_angle_beta   90.00000
_cell_angle_gamma  107.20511
_cell_volume       306.51547
_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 0.65220 0.30439 0.72661 1.00000
  La2 La 0.00000 0.00000 0.00000 1.00000
  La3 La 0.34780 0.69561 0.27339 1.00000
  Sm1 Sm 0.64954 0.29909 0.33502 1.00000
  Sm2 Sm 0.35046 0.70091 0.66498 1.00000
  Bi1 Bi 0.65598 0.31196 0.03769 1.00000
  Bi2 Bi 0.34402 0.68804 0.96231 1.00000
  Bi3 Bi 0.93597 0.87193 0.58717 1.00000
  Bi4 Bi 0.06403 0.12807 0.41283 1.00000
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