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InSiTe4

Alexandria ALEX

Alex-ID: agm003754286 · Space group: P222 (#16)

Basic Information

Formula
InSiTe4
Alex-ID
agm003754286
Elements
3
Sites
12
Space group
P222 (#16)
Crystal system
orthorhombic
Volume
452.77
ų
Cell a
7.0638
Å
Cell b
7.1052
Å
Cell c
9.0212
Å
α angle
90.00
°
β angle
90.00
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
InSiTe4
In
2.00 · 16.7%
Si
2.00 · 16.7%
Te
8.00 · 66.7%

Energy & Stability

Energy above hull
0.1366
eV/atom
Formation energy
-0.0361
eV/atom
Corrected total energy
-41.9516
eV
Raw total energy
-41.9516
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0347
eV
DOS at Fermi level
9.4507
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

ABC4_1199_spg47

Decomposition

InSiTe3 Te

Computed at

2022-04-19 01:31:10.647085

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: agm003754286).

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 agm003754286
data_agm003754286
_cell_length_a     7.06384
_cell_length_b     7.10516
_cell_length_c     9.02120
_cell_angle_alpha  90.00000
_cell_angle_beta   90.00000
_cell_angle_gamma  90.00000
_cell_volume       452.77145
_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
  In1 In 0.00000 0.00000 0.00000 1.00000
  In2 In 0.50000 0.00000 0.50000 1.00000
  Si1 Si 0.00000 0.50000 0.00000 1.00000
  Si2 Si 0.00000 0.00000 0.50000 1.00000
  Te1 Te 0.21488 0.28216 0.15035 1.00000
  Te2 Te 0.21488 0.71784 0.84965 1.00000
  Te3 Te 0.78512 0.28216 0.84965 1.00000
  Te4 Te 0.78512 0.71784 0.15035 1.00000
  Te5 Te 0.78340 0.78809 0.65209 1.00000
  Te6 Te 0.78340 0.21191 0.34791 1.00000
  Te7 Te 0.21660 0.78809 0.34791 1.00000
  Te8 Te 0.21660 0.21191 0.65209 1.00000
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