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SmBi5

Alexandria ALEX

Alex-ID: agm078024862 · Space group: P6/mmm (#191)

Basic Information

Formula
SmBi5
Alex-ID
agm078024862
Elements
2
Sites
6
Space group
P6/mmm (#191)
Crystal system
hexagonal
Volume
191.61
ų
Cell a
5.7835
Å
Cell b
5.7835
Å
Cell c
6.6146
Å
α angle
90.00
°
β angle
90.00
°
γ angle
120.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
SmBi5
Sm
1.00 · 16.7%
Bi
5.00 · 83.3%

Energy & Stability

Energy above hull
0.1372
eV/atom
Formation energy
-0.1706
eV/atom
Corrected total energy
-25.1518
eV
Raw total energy
-25.1518
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0306
eV
DOS at Fermi level
5.2347
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB5_1590_spg8

Decomposition

SmBi Bi

Computed at

2025-04-03 20:10:30

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: agm078024862).

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 agm078024862
data_agm078024862
_cell_length_a     5.78346
_cell_length_b     5.78346
_cell_length_c     6.61464
_cell_angle_alpha  90.00000
_cell_angle_beta   90.00000
_cell_angle_gamma  120.00000
_cell_volume       191.60724
_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 0.00000 0.00000 0.00000 1.00000
  Bi1 Bi 0.33333 0.66667 0.24284 1.00000
  Bi2 Bi 0.66667 0.33333 0.75716 1.00000
  Bi3 Bi 0.66667 0.33333 0.24284 1.00000
  Bi4 Bi 0.33333 0.66667 0.75716 1.00000
  Bi5 Bi 0.00000 0.00000 0.50000 1.00000
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