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Sn5Te4As

Alexandria ALEX

Alex-ID: agm003659596 · Space group: I4 (#79)

Basic Information

Formula
Sn5Te4As
Alex-ID
agm003659596
Elements
3
Sites
10
Space group
I4 (#79)
Crystal system
tetragonal
Volume
309.78
ų
Cell a
6.3198
Å
Cell b
7.6813
Å
Cell c
7.6813
Å
α angle
80.26
°
β angle
65.71
°
γ angle
65.71
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Sn5Te4As
Sn
5.00 · 50.0%
Te
4.00 · 40.0%
As
1.00 · 10.0%

Energy & Stability

Energy above hull
0.0327
eV/atom
Formation energy
-0.2154
eV/atom
Corrected total energy
-39.3842
eV
Raw total energy
-39.3842
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
5.9711
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB4C5_3_spg79

Decomposition

SnTe As Sn4As3

Computed at

2022-04-06 04:27:54.539500

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: agm003659596).

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 agm003659596
data_agm003659596
_cell_length_a     6.31981
_cell_length_b     7.68129
_cell_length_c     7.68129
_cell_angle_alpha  80.25691
_cell_angle_beta   65.70867
_cell_angle_gamma  65.70867
_cell_volume       309.77978
_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 0.90247 0.37465 0.81801 1.00000
  Sn2 Sn 0.27712 0.81801 0.62535 1.00000
  Sn3 Sn 0.72048 0.18199 0.37465 1.00000
  Sn4 Sn 0.09513 0.62535 0.18199 1.00000
  Sn5 Sn 0.46181 1.00000 0.00000 1.00000
  Te1 Te 0.41456 0.39703 0.79379 1.00000
  Te2 Te 0.81159 0.79379 0.60297 1.00000
  Te3 Te 0.20835 0.20621 0.39703 1.00000
  Te4 Te 0.60538 0.60297 0.20621 1.00000
  As1 As 0.01340 0.00000 0.00000 1.00000
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