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La3Ce(SmBi3)2

Alexandria ALEX

Alex-ID: agm032242515 · Space group: C2/m (#12)

Basic Information

Formula
La3Ce(SmBi3)2
Alex-ID
agm032242515
Elements
4
Sites
12
Space group
C2/m (#12)
Crystal system
monoclinic
Volume
423.84
ų
Cell a
8.0343
Å
Cell b
8.0343
Å
Cell c
8.0414
Å
α angle
80.41
°
β angle
80.41
°
γ angle
120.01
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
La3Ce(SmBi3)2
La
3.00 · 25.0%
Ce
1.00 · 8.3%
Sm
2.00 · 16.7%
Bi
6.00 · 50.0%

Energy & Stability

Energy above hull
0.0001
eV/atom
Formation energy
-0.9710
eV/atom
Corrected total energy
-65.1014
eV
Raw total energy
-65.1014
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0329
eV
DOS at Fermi level
6.3311
Total magnetisation
0.7169
μB

Additional Information

Prototype ID

AB2C3D6_1_spg12

Decomposition

La5CeBi6 CeSm4Bi5 LaBi

Computed at

2024-11-10 06:52:20.376227

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: agm032242515).

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 agm032242515
data_agm032242515
_cell_length_a     8.03429
_cell_length_b     8.03429
_cell_length_c     8.04141
_cell_angle_alpha  80.41460
_cell_angle_beta   80.41460
_cell_angle_gamma  120.00523
_cell_volume       423.84084
_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 0.83330 0.16670 0.50000 1.00000
  La2 La 0.16670 0.83330 0.50000 1.00000
  La3 La 0.50000 0.50000 0.50000 1.00000
  Ce1 Ce 0.00000 0.00000 0.00000 1.00000
  Sm1 Sm 0.66671 0.33329 0.00000 1.00000
  Sm2 Sm 0.33329 0.66671 0.00000 1.00000
  Bi1 Bi 0.58608 0.91905 0.24271 1.00000
  Bi2 Bi 0.74768 0.74768 0.75783 1.00000
  Bi3 Bi 0.41392 0.08095 0.75729 1.00000
  Bi4 Bi 0.91905 0.58608 0.24271 1.00000
  Bi5 Bi 0.25232 0.25232 0.24217 1.00000
  Bi6 Bi 0.08095 0.41392 0.75729 1.00000
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