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Sm8BiC4

Alexandria ALEX

Alex-ID: agm003671632 · Space group: F-43m (#216)

Basic Information

Formula
Sm8BiC4
Alex-ID
agm003671632
Elements
3
Sites
13
Space group
F-43m (#216)
Crystal system
cubic
Volume
350.26
ų
Cell a
7.9123
Å
Cell b
7.9123
Å
Cell c
7.9123
Å
α angle
60.00
°
β angle
60.00
°
γ angle
60.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Sm8BiC4
Sm
8.00 · 61.5%
Bi
1.00 · 7.7%
C
4.00 · 30.8%

Energy & Stability

Energy above hull
0.2261
eV/atom
Formation energy
-0.0750
eV/atom
Corrected total energy
-79.5400
eV
Raw total energy
-79.5400
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
9.1754
Total magnetisation
-0.0001
μB

Additional Information

Prototype ID

AB4C8_11_spg216

Decomposition

Sm3BiC Sm4C5 Sm2C

Computed at

2022-04-20 20:58:33.168558

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: agm003671632).

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 agm003671632
data_agm003671632
_cell_length_a     7.91226
_cell_length_b     7.91226
_cell_length_c     7.91226
_cell_angle_alpha  60.00000
_cell_angle_beta   60.00000
_cell_angle_gamma  60.00000
_cell_volume       350.25705
_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
  Sm1 Sm 0.57905 0.14032 0.14032 1.00000
  Sm2 Sm 0.14032 0.57905 0.14032 1.00000
  Sm3 Sm 0.14032 0.14032 0.57905 1.00000
  Sm4 Sm 0.14032 0.14032 0.14032 1.00000
  Sm5 Sm 0.19601 0.60133 0.60133 1.00000
  Sm6 Sm 0.60133 0.19601 0.60133 1.00000
  Sm7 Sm 0.60133 0.60133 0.19601 1.00000
  Sm8 Sm 0.60133 0.60133 0.60133 1.00000
  Bi1 Bi 0.75000 0.75000 0.75000 1.00000
  C1 C 0.88803 0.37066 0.37066 1.00000
  C2 C 0.37066 0.88803 0.37066 1.00000
  C3 C 0.37066 0.37066 0.88803 1.00000
  C4 C 0.37066 0.37066 0.37066 1.00000
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