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Sn6SbTe3As2

Alexandria ALEX

Alex-ID: agm004635363 · Space group: C2/m (#12)

Basic Information

Formula
Sn6SbTe3As2
Alex-ID
agm004635363
Elements
4
Sites
12
Space group
C2/m (#12)
Crystal system
monoclinic
Volume
348.27
ų
Cell a
7.4378
Å
Cell b
7.4378
Å
Cell c
7.6402
Å
α angle
99.35
°
β angle
99.35
°
γ angle
119.48
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Sn6SbTe3As2
Sn
6.00 · 50.0%
Sb
1.00 · 8.3%
Te
3.00 · 25.0%
As
2.00 · 16.7%

Energy & Stability

Energy above hull
0.0533
eV/atom
Formation energy
-0.1297
eV/atom
Corrected total energy
-48.4202
eV
Raw total energy
-48.4202
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
6.7501
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB2C3D6_175_spg12

Decomposition

Sn4Sb3 SnTe Sn4As3 Sb

Computed at

2022-06-26 07:10:23.181763

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: agm004635363).

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 agm004635363
data_agm004635363
_cell_length_a     7.43779
_cell_length_b     7.43779
_cell_length_c     7.64017
_cell_angle_alpha  99.35458
_cell_angle_beta   99.35458
_cell_angle_gamma  119.48076
_cell_volume       348.26777
_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 0.92286 0.57493 0.77122 1.00000
  Sn2 Sn 0.72531 0.72531 0.22210 1.00000
  Sn3 Sn 0.07714 0.42507 0.22878 1.00000
  Sn4 Sn 0.57493 0.92286 0.77122 1.00000
  Sn5 Sn 0.27469 0.27469 0.77790 1.00000
  Sn6 Sn 0.42507 0.07714 0.22878 1.00000
  Sb1 Sb 0.00000 0.00000 0.00000 1.00000
  Te1 Te 0.16225 0.83775 0.50000 1.00000
  Te2 Te 0.83775 0.16225 0.50000 1.00000
  Te3 Te 0.50000 0.50000 0.50000 1.00000
  As1 As 0.33236 0.66764 0.00000 1.00000
  As2 As 0.66764 0.33236 0.00000 1.00000
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