Navigation

HEAS Data Platform · Materials Science Database

SiTeH4

Alexandria ALEX

Alex-ID: agm005751694 · Space group: Cm (#8)

Basic Information

Formula
SiTeH4
Alex-ID
agm005751694
Elements
3
Sites
6
Space group
Cm (#8)
Crystal system
monoclinic
Volume
113.05
ų
Cell a
5.5263
Å
Cell b
5.4757
Å
Cell c
9.1474
Å
α angle
45.57
°
β angle
45.41
°
γ angle
79.14
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
SiTeH4
Si
1.00 · 16.7%
Te
1.00 · 16.7%
H
4.00 · 66.7%

Energy & Stability

Energy above hull
0.0000
eV/atom
Formation energy
-0.0904
eV/atom
Corrected total energy
-22.0658
eV
Raw total energy
-22.0658
eV

Electronic Structure

Indirect band gap
2.3559
eV
Direct band gap
2.3559
eV
DOS at Fermi level
0.0000
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

ABC4_2406_spg8

Decomposition

SiTeH4

Computed at

2023-07-10 01:37:02.491226

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: agm005751694).

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 agm005751694
data_agm005751694
_cell_length_a     5.52626
_cell_length_b     5.47571
_cell_length_c     9.14737
_cell_angle_alpha  45.57138
_cell_angle_beta   45.40950
_cell_angle_gamma  79.13998
_cell_volume       113.05022
_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 0.92708 0.43362 0.52970 1.00000
  Te1 Te 0.60602 0.10725 0.04796 1.00000
  H1 H 0.00565 0.16586 0.52047 1.00000
  H2 H 0.66429 0.52282 0.51863 1.00000
  H3 H 0.08816 0.69623 0.94586 1.00000
  H4 H 0.19762 0.59051 0.94518 1.00000
Get direct link