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La3SmBi4

Alexandria ALEX

Alex-ID: agm003561069 · Space group: Cmmm (#65)

Alexandria Database API

Basic Information

Formula
La3SmBi4
Alex-ID
agm003561069
Elements
3
Sites
8
Space group
Cmmm (#65)
Crystal system
orthorhombic
Volume
287.96
ų
Cell a
4.6734
Å
Cell b
8.0841
Å
Cell c
8.0841
Å
α angle
109.47
°
β angle
90.00
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
La3SmBi4
La
3.00 · 37.5%
Sm
1.00 · 12.5%
Bi
4.00 · 50.0%

Energy & Stability

Energy above hull
0.0023
eV/atom
Formation energy
-1.0211
eV/atom
Corrected total energy
-43.1984
eV
Raw total energy
-43.1984
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0004
eV
DOS at Fermi level
0.9719
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB3C4_8_spg65

Decomposition

LaSm2Bi3 LaBi

Computed at

2022-03-22 16:25:42.001242

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: agm003561069).

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 agm003561069
data_agm003561069
_cell_length_a     4.67345
_cell_length_b     8.08414
_cell_length_c     8.08414
_cell_angle_alpha  109.47194
_cell_angle_beta   90.00000
_cell_angle_gamma  90.00000
_cell_volume       287.95662
_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 0.00000 0.00000 0.50000 1.00000
  La2 La 0.50000 0.50000 0.50000 1.00000
  La3 La 0.00000 0.50000 0.00000 1.00000
  Sm1 Sm 0.50000 0.00000 0.00000 1.00000
  Bi1 Bi 0.00000 0.24513 0.24513 1.00000
  Bi2 Bi 0.50000 0.75249 0.24751 1.00000
  Bi3 Bi 0.00000 0.75487 0.75487 1.00000
  Bi4 Bi 0.50000 0.24751 0.75249 1.00000
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