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La3SmBi2C

Alexandria ALEX

Alex-ID: agm050722237 · Space group: Immm (#71)

Alexandria Database API

Basic Information

Formula
La3SmBi2C
Alex-ID
agm050722237
Elements
4
Sites
7
Space group
Immm (#71)
Crystal system
orthorhombic
Volume
218.60
ų
Cell a
9.1468
Å
Cell b
9.1468
Å
Cell c
9.1468
Å
α angle
147.86
°
β angle
147.40
°
γ angle
46.44
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
La3SmBi2C
La
3.00 · 42.9%
Sm
1.00 · 14.3%
Bi
2.00 · 28.6%
C
1.00 · 14.3%

Energy & Stability

Energy above hull
0.0357
eV/atom
Formation energy
-0.6672
eV/atom
Corrected total energy
-41.1617
eV
Raw total energy
-41.1617
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0055
eV
DOS at Fermi level
5.6321
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

ABC2D3_2_spg71

Decomposition

La2Sm2Bi2C Sm2C La5Bi3C

Computed at

2025-04-30 06:09:11

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: agm050722237).

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 agm050722237
data_agm050722237
_cell_length_a     9.14679
_cell_length_b     9.14679
_cell_length_c     9.14679
_cell_angle_alpha  147.85821
_cell_angle_beta   147.39557
_cell_angle_gamma  46.43755
_cell_volume       218.59522
_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 0.50000 0.00000 0.50000 1.00000
  La2 La 0.15623 0.15623 0.00000 1.00000
  La3 La 0.84377 0.84377 0.00000 1.00000
  Sm1 Sm 0.00000 0.50000 0.50000 1.00000
  Bi1 Bi 0.64020 0.64020 0.00000 1.00000
  Bi2 Bi 0.35980 0.35980 0.00000 1.00000
  C1 C 0.00000 0.00000 0.00000 1.00000
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