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Sm3Bi7

Alexandria ALEX

Alex-ID: agm007786367 · Space group: C2/m (#12)

Basic Information

Formula
Sm3Bi7
Alex-ID
agm007786367
Elements
2
Sites
10
Space group
C2/m (#12)
Crystal system
monoclinic
Volume
310.07
ų
Cell a
4.8664
Å
Cell b
6.9565
Å
Cell c
9.6928
Å
α angle
77.82
°
β angle
75.53
°
γ angle
90.05
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Sm3Bi7
Sm
3.00 · 30.0%
Bi
7.00 · 70.0%

Energy & Stability

Energy above hull
0.0749
eV/atom
Formation energy
-0.4791
eV/atom
Corrected total energy
-46.1286
eV
Raw total energy
-46.1286
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0439
eV
DOS at Fermi level
4.8866
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

A3B7_57_spg12

Decomposition

SmBi Bi

Computed at

2024-05-15 15:58:39.875592

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: agm007786367).

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 agm007786367
data_agm007786367
_cell_length_a     4.86635
_cell_length_b     6.95653
_cell_length_c     9.69282
_cell_angle_alpha  77.81814
_cell_angle_beta   75.53226
_cell_angle_gamma  90.04545
_cell_volume       310.07390
_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
  Sm2 Sm 0.81937 0.38830 0.36136 1.00000
  Sm3 Sm 0.18063 0.61170 0.63864 1.00000
  Bi1 Bi 0.00000 0.50000 0.00000 1.00000
  Bi2 Bi 0.79098 0.88417 0.41773 1.00000
  Bi3 Bi 0.20902 0.11583 0.58227 1.00000
  Bi4 Bi 0.59059 0.79256 0.81880 1.00000
  Bi5 Bi 0.40941 0.20744 0.18120 1.00000
  Bi6 Bi 0.61451 0.29565 0.77169 1.00000
  Bi7 Bi 0.38549 0.70435 0.22831 1.00000
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