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SiTeCl

Alexandria ALEX

Alex-ID: agm005673074 · Space group: C2/m (#12)

Basic Information

Formula
SiTeCl
Alex-ID
agm005673074
Elements
3
Sites
6
Space group
C2/m (#12)
Crystal system
monoclinic
Volume
224.87
ų
Cell a
3.8562
Å
Cell b
9.0044
Å
Cell c
7.3425
Å
α angle
65.15
°
β angle
90.15
°
γ angle
77.75
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
SiTeCl
Si
2.00 · 33.3%
Te
2.00 · 33.3%
Cl
2.00 · 33.3%

Energy & Stability

Energy above hull
0.0193
eV/atom
Formation energy
-0.7201
eV/atom
Corrected total energy
-23.9578
eV
Raw total energy
-23.9578
eV

Electronic Structure

Indirect band gap
1.7509
eV
Direct band gap
1.9796
eV
DOS at Fermi level
0.0000
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

ABC_7702_spg12

Decomposition

SiTe2 Si SiCl4

Computed at

2023-06-18 11:03:40.324088

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: agm005673074).

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 agm005673074
data_agm005673074
_cell_length_a     3.85619
_cell_length_b     9.00437
_cell_length_c     7.34247
_cell_angle_alpha  65.15429
_cell_angle_beta   90.14986
_cell_angle_gamma  77.74645
_cell_volume       224.86675
_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 0.79531 0.95010 0.56611 1.00000
  Si2 Si 0.65018 0.24152 0.47426 1.00000
  Te1 Te 0.10749 0.32929 0.63188 1.00000
  Te2 Te 0.33800 0.86233 0.40849 1.00000
  Cl1 Cl 0.58794 0.36336 0.16247 1.00000
  Cl2 Cl 0.85756 0.82826 0.87790 1.00000
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