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SnBi2Se

Alexandria ALEX

Alex-ID: agm002889787 · Space group: I-42d (#122)

Basic Information

Formula
SnBi2Se
Alex-ID
agm002889787
Elements
3
Sites
8
Space group
I-42d (#122)
Crystal system
tetragonal
Volume
327.75
ų
Cell a
6.5763
Å
Cell b
6.5763
Å
Cell c
8.8914
Å
α angle
68.30
°
β angle
68.30
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
SnBi2Se
Bi
4.00 · 50.0%
Se
2.00 · 25.0%
Sn
2.00 · 25.0%

Energy & Stability

Energy above hull
0.3179
eV/atom
Formation energy
0.1002
eV/atom
Corrected total energy
-29.7089
eV
Raw total energy
-29.7089
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0594
eV
DOS at Fermi level
2.4012
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

ABC2_7_spg122

Decomposition

Bi SnSe

Computed at

2016-03-17 10:56:16

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: agm002889787).

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 agm002889787
data_agm002889787
_cell_length_a     6.57633
_cell_length_b     6.57633
_cell_length_c     8.89141
_cell_angle_alpha  68.29587
_cell_angle_beta   68.29587
_cell_angle_gamma  90.00000
_cell_volume       327.75456
_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
  Bi1 Bi 0.60004 0.12500 0.25000 1.00000
  Bi2 Bi 0.14996 0.62500 0.25000 1.00000
  Bi3 Bi 0.37500 0.39996 0.75000 1.00000
  Bi4 Bi 0.87500 0.85004 0.75000 1.00000
  Se1 Se 0.50000 0.50000 0.00000 1.00000
  Se2 Se 0.25000 0.75000 0.50000 1.00000
  Sn1 Sn 0.00000 0.00000 0.00000 1.00000
  Sn2 Sn 0.75000 0.25000 0.50000 1.00000
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