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SnBi3Te4

Alexandria ALEX

Alex-ID: agm003556476 · Space group: Pmmn (#59)

Basic Information

Formula
SnBi3Te4
Alex-ID
agm003556476
Elements
3
Sites
16
Space group
Pmmn (#59)
Crystal system
orthorhombic
Volume
614.34
ų
Cell a
6.3074
Å
Cell b
11.0741
Å
Cell c
8.7953
Å
α angle
90.00
°
β angle
90.00
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
SnBi3Te4
Sn
2.00 · 12.5%
Bi
6.00 · 37.5%
Te
8.00 · 50.0%

Energy & Stability

Energy above hull
0.1512
eV/atom
Formation energy
-0.0759
eV/atom
Corrected total energy
-57.6393
eV
Raw total energy
-57.6393
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
6.9589
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB3C4_358_spg31

Decomposition

Sn(BiTe2)2 Bi

Computed at

2022-04-01 12:40:08.945381

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: agm003556476).

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 agm003556476
data_agm003556476
_cell_length_a     6.30740
_cell_length_b     11.07406
_cell_length_c     8.79528
_cell_angle_alpha  90.00000
_cell_angle_beta   90.00000
_cell_angle_gamma  90.00000
_cell_volume       614.33787
_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
  Sn1 Sn 0.06448 0.18169 0.00000 1.00000
  Sn2 Sn 0.56448 0.81831 0.50000 1.00000
  Bi1 Bi 0.56444 0.89877 0.00000 1.00000
  Bi2 Bi 0.06442 0.63576 0.17727 1.00000
  Bi3 Bi 0.56442 0.36424 0.32273 1.00000
  Bi4 Bi 0.06444 0.10123 0.50000 1.00000
  Bi5 Bi 0.56442 0.36424 0.67727 1.00000
  Bi6 Bi 0.06442 0.63576 0.82273 1.00000
  Te1 Te 0.06446 0.87893 0.00000 1.00000
  Te2 Te 0.56431 0.16311 0.00000 1.00000
  Te3 Te 0.06436 0.35037 0.26873 1.00000
  Te4 Te 0.56436 0.64963 0.23127 1.00000
  Te5 Te 0.06431 0.83689 0.50000 1.00000
  Te6 Te 0.56446 0.12107 0.50000 1.00000
  Te7 Te 0.56436 0.64963 0.76873 1.00000
  Te8 Te 0.06436 0.35037 0.73127 1.00000
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