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Sn6BiTe2

Alexandria ALEX

Alex-ID: agm097599074 · Space group: P1 (#1)

Basic Information

Formula
Sn6BiTe2
Alex-ID
agm097599074
Elements
3
Sites
9
Space group
P1 (#1)
Crystal system
triclinic
Volume
312.04
ų
Cell a
5.8399
Å
Cell b
5.8344
Å
Cell c
9.2311
Å
α angle
96.64
°
β angle
87.36
°
γ angle
89.32
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Sn6BiTe2
Sn
6.00 · 66.7%
Bi
1.00 · 11.1%
Te
2.00 · 22.2%

Energy & Stability

Energy above hull
0.1802
eV/atom
Formation energy
0.0519
eV/atom
Corrected total energy
-33.7140
eV
Raw total energy
-33.7140
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
3.3888
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB2C6_6293_spg6

Decomposition

Sn Bi SnTe

Computed at

2025-04-07 06:43:17

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: agm097599074).

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 agm097599074
data_agm097599074
_cell_length_a     5.83995
_cell_length_b     5.83441
_cell_length_c     9.23111
_cell_angle_alpha  96.63549
_cell_angle_beta   87.36083
_cell_angle_gamma  89.31746
_cell_volume       312.04313
_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 0.40907 0.48180 0.91974 1.00000
  Sn2 Sn 0.45402 0.49518 0.58953 1.00000
  Sn3 Sn 0.96731 0.54058 0.45552 1.00000
  Sn4 Sn 0.91957 0.46731 0.79190 1.00000
  Sn5 Sn 0.71922 0.01151 0.20127 1.00000
  Sn6 Sn 0.46310 0.98047 0.76837 1.00000
  Bi1 Bi 0.52145 0.52035 0.24247 1.00000
  Te1 Te 0.93392 0.96839 0.89908 1.00000
  Te2 Te 0.11233 0.03441 0.38214 1.00000
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