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Tm8SnBi3Te4

Alexandria ALEX

Alex-ID: agm075845982 · Space group: R-3m (#166)

Basic Information

Formula
Tm8SnBi3Te4
Alex-ID
agm075845982
Elements
4
Sites
16
Space group
R-3m (#166)
Crystal system
trigonal
Volume
471.41
ų
Cell a
8.7401
Å
Cell b
8.7401
Å
Cell c
8.7401
Å
α angle
59.94
°
β angle
59.94
°
γ angle
59.94
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Tm8SnBi3Te4
Tm
8.00 · 50.0%
Sn
1.00 · 6.3%
Bi
3.00 · 18.8%
Te
4.00 · 25.0%

Energy & Stability

Energy above hull
0.0174
eV/atom
Formation energy
-1.0004
eV/atom
Corrected total energy
-79.9912
eV
Raw total energy
-79.9912
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
6.6194
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB3C4D8_146_spg166

Decomposition

Tm3SnTe2 Tm4Bi3Te Tm5Te6 Tm5Sn3

Computed at

2025-03-07 13:38:18

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: agm075845982).

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 agm075845982
data_agm075845982
_cell_length_a     8.74006
_cell_length_b     8.74006
_cell_length_c     8.74006
_cell_angle_alpha  59.93610
_cell_angle_beta   59.93610
_cell_angle_gamma  59.93610
_cell_volume       471.40920
_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
  Tm1 Tm 0.75691 0.24186 0.75691 1.00000
  Tm2 Tm 0.24309 0.75814 0.24309 1.00000
  Tm3 Tm 0.24186 0.75691 0.75691 1.00000
  Tm4 Tm 0.75814 0.24309 0.24309 1.00000
  Tm5 Tm 0.75691 0.75691 0.24186 1.00000
  Tm6 Tm 0.24309 0.24309 0.75814 1.00000
  Tm7 Tm 0.24932 0.24932 0.24932 1.00000
  Tm8 Tm 0.75068 0.75068 0.75068 1.00000
  Sn1 Sn 0.00000 0.00000 0.00000 1.00000
  Bi1 Bi 0.00000 0.50000 0.00000 1.00000
  Bi2 Bi 0.50000 0.00000 0.00000 1.00000
  Bi3 Bi 0.00000 0.00000 0.50000 1.00000
  Te1 Te 0.50000 0.00000 0.50000 1.00000
  Te2 Te 0.00000 0.50000 0.50000 1.00000
  Te3 Te 0.50000 0.50000 0.00000 1.00000
  Te4 Te 0.50000 0.50000 0.50000 1.00000
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