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Sm3Bi2Se

Alexandria ALEX

Alex-ID: agm041740477 · Space group: C2/c (#15)

Basic Information

Formula
Sm3Bi2Se
Alex-ID
agm041740477
Elements
3
Sites
12
Space group
C2/c (#15)
Crystal system
monoclinic
Volume
371.21
ų
Cell a
7.6903
Å
Cell b
7.6903
Å
Cell c
7.6754
Å
α angle
80.45
°
β angle
99.55
°
γ angle
60.09
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Sm3Bi2Se
Sm
6.00 · 50.0%
Bi
4.00 · 33.3%
Se
2.00 · 16.7%

Energy & Stability

Energy above hull
0.0168
eV/atom
Formation energy
-1.2010
eV/atom
Corrected total energy
-65.2581
eV
Raw total energy
-65.2581
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
3.2220
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB2C3_2356_spg9

Decomposition

SmBi SmSe

Computed at

2025-04-15 09:32:17

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: agm041740477).

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 agm041740477
data_agm041740477
_cell_length_a     7.69027
_cell_length_b     7.69027
_cell_length_c     7.67541
_cell_angle_alpha  80.44630
_cell_angle_beta   99.55369
_cell_angle_gamma  60.08689
_cell_volume       371.20564
_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 0.65390 0.18820 0.99475 1.00000
  Sm2 Sm 0.81180 0.34610 0.49475 1.00000
  Sm3 Sm 0.00000 0.50000 0.00000 1.00000
  Sm4 Sm 0.34610 0.81180 0.00525 1.00000
  Sm5 Sm 0.50000 0.00000 0.50000 1.00000
  Sm6 Sm 0.18820 0.65390 0.50525 1.00000
  Bi1 Bi 0.91799 0.91799 0.75000 1.00000
  Bi2 Bi 0.24433 0.24433 0.75000 1.00000
  Bi3 Bi 0.08201 0.08201 0.25000 1.00000
  Bi4 Bi 0.75567 0.75567 0.25000 1.00000
  Se1 Se 0.58665 0.58665 0.75000 1.00000
  Se2 Se 0.41335 0.41335 0.25000 1.00000
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