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Si2TeSe2

Alexandria ALEX

Alex-ID: agm005408189 · Space group: I4/mmm (#139)

Basic Information

Formula
Si2TeSe2
Alex-ID
agm005408189
Elements
3
Sites
5
Space group
I4/mmm (#139)
Crystal system
tetragonal
Volume
114.71
ų
Cell a
6.2881
Å
Cell b
6.2881
Å
Cell c
6.2881
Å
α angle
136.89
°
β angle
136.89
°
γ angle
62.61
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Si2TeSe2
Si
2.00 · 40.0%
Te
1.00 · 20.0%
Se
2.00 · 40.0%

Energy & Stability

Energy above hull
0.5835
eV/atom
Formation energy
0.2992
eV/atom
Corrected total energy
-19.4729
eV
Raw total energy
-19.4729
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0033
eV
DOS at Fermi level
1.6210
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB2C2_1985_spg71

Decomposition

SiTe2 Si SiSe2

Computed at

2023-03-17 21:10:22.330998

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: agm005408189).

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 agm005408189
data_agm005408189
_cell_length_a     6.28805
_cell_length_b     6.28805
_cell_length_c     6.28805
_cell_angle_alpha  136.88688
_cell_angle_beta   136.88688
_cell_angle_gamma  62.61215
_cell_volume       114.70863
_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
  Si1 Si 0.25000 0.75000 0.50000 1.00000
  Si2 Si 0.75000 0.25000 0.50000 1.00000
  Te1 Te 0.00000 0.00000 0.00000 1.00000
  Se1 Se 0.65318 0.65318 0.00000 1.00000
  Se2 Se 0.34682 0.34682 0.00000 1.00000
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