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La3Ce2SmBi6

Alexandria ALEX

Alex-ID: agm030984840 · Space group: C2/m (#12)

Basic Information

Formula
La3Ce2SmBi6
Alex-ID
agm030984840
Elements
4
Sites
12
Space group
C2/m (#12)
Crystal system
monoclinic
Volume
425.95
ų
Cell a
8.0464
Å
Cell b
8.0464
Å
Cell c
8.0562
Å
α angle
80.41
°
β angle
80.41
°
γ angle
119.99
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
La3Ce2SmBi6
La
3.00 · 25.0%
Ce
2.00 · 16.7%
Sm
1.00 · 8.3%
Bi
6.00 · 50.0%

Energy & Stability

Energy above hull
0.0006
eV/atom
Formation energy
-0.9483
eV/atom
Corrected total energy
-66.0384
eV
Raw total energy
-66.0384
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0206
eV
DOS at Fermi level
13.2340
Total magnetisation
1.6242
μB

Additional Information

Prototype ID

AB2C3D6_1_spg12

Decomposition

La2CeBi3 CeSmBi2 La4CeBi5

Computed at

2024-11-07 20:40:42.878901

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: agm030984840).

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 agm030984840
data_agm030984840
_cell_length_a     8.04637
_cell_length_b     8.04637
_cell_length_c     8.05616
_cell_angle_alpha  80.41239
_cell_angle_beta   80.41239
_cell_angle_gamma  119.99305
_cell_volume       425.94687
_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 0.83312 0.16688 0.50000 1.00000
  La2 La 0.16688 0.83312 0.50000 1.00000
  La3 La 0.50000 0.50000 0.50000 1.00000
  Ce1 Ce 0.66654 0.33346 0.00000 1.00000
  Ce2 Ce 0.33346 0.66654 0.00000 1.00000
  Sm1 Sm 0.00000 0.00000 0.00000 1.00000
  Bi1 Bi 0.58592 0.91921 0.24264 1.00000
  Bi2 Bi 0.74808 0.74808 0.75649 1.00000
  Bi3 Bi 0.41408 0.08079 0.75736 1.00000
  Bi4 Bi 0.91921 0.58592 0.24264 1.00000
  Bi5 Bi 0.25192 0.25192 0.24351 1.00000
  Bi6 Bi 0.08079 0.41408 0.75736 1.00000
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