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Sn4Te3Se2

Alexandria ALEX

Alex-ID: agm005644304 · Space group: C2/c (#15)

Basic Information

Formula
Sn4Te3Se2
Alex-ID
agm005644304
Elements
3
Sites
18
Space group
C2/c (#15)
Crystal system
monoclinic
Volume
634.14
ų
Cell a
6.4495
Å
Cell b
10.0315
Å
Cell c
10.0316
Å
α angle
85.68
°
β angle
81.58
°
γ angle
81.58
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Sn4Te3Se2
Sn
8.00 · 44.4%
Te
6.00 · 33.3%
Se
4.00 · 22.2%

Energy & Stability

Energy above hull
0.1139
eV/atom
Formation energy
-0.2079
eV/atom
Corrected total energy
-68.5765
eV
Raw total energy
-68.5765
eV

Electronic Structure

Indirect band gap
0.0513
eV
Direct band gap
0.1494
eV
DOS at Fermi level
5.3026
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

A2B3C4_1287_spg15

Decomposition

SnTe Te SnSe

Computed at

2023-06-28 07:05:13.288291

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: agm005644304).

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 agm005644304
data_agm005644304
_cell_length_a     6.44953
_cell_length_b     10.03155
_cell_length_c     10.03161
_cell_angle_alpha  85.67659
_cell_angle_beta   81.57525
_cell_angle_gamma  81.57570
_cell_volume       634.13697
_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 0.39146 0.00799 0.22494 1.00000
  Sn2 Sn 0.10853 0.77505 0.99202 1.00000
  Sn3 Sn 0.60854 0.99201 0.77506 1.00000
  Sn4 Sn 0.89147 0.22495 0.00798 1.00000
  Sn5 Sn 0.73890 0.22614 0.40881 1.00000
  Sn6 Sn 0.76110 0.59118 0.77387 1.00000
  Sn7 Sn 0.26110 0.77386 0.59119 1.00000
  Sn8 Sn 0.23890 0.40882 0.22613 1.00000
  Te1 Te 0.91175 0.00001 0.22303 1.00000
  Te2 Te 0.58825 0.77697 0.99998 1.00000
  Te3 Te 0.08825 0.99999 0.77697 1.00000
  Te4 Te 0.41175 0.22303 0.00002 1.00000
  Te5 Te 0.25000 0.66082 0.33918 1.00000
  Te6 Te 0.75000 0.33918 0.66082 1.00000
  Se1 Se 0.31477 0.21502 0.41931 1.00000
  Se2 Se 0.18523 0.58069 0.78498 1.00000
  Se3 Se 0.68523 0.78498 0.58069 1.00000
  Se4 Se 0.81477 0.41931 0.21502 1.00000
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