Navigation

HEAS Data Platform · Materials Science Database

SiTe2W

Alexandria ALEX

Alex-ID: agm003921176 · Space group: Cm (#8)

Basic Information

Formula
SiTe2W
Alex-ID
agm003921176
Elements
3
Sites
4
Space group
Cm (#8)
Crystal system
monoclinic
Volume
104.49
ų
Cell a
4.4945
Å
Cell b
4.4945
Å
Cell c
7.2843
Å
α angle
81.05
°
β angle
81.05
°
γ angle
46.09
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
SiTe2W
Si
1.00 · 25.0%
Te
2.00 · 50.0%
W
1.00 · 25.0%

Energy & Stability

Energy above hull
0.3100
eV/atom
Formation energy
0.1392
eV/atom
Corrected total energy
-24.1027
eV
Raw total energy
-24.1027
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0042
eV
DOS at Fermi level
1.6048
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

ABC2_6862_spg8

Decomposition

Te2W Te Si2W

Computed at

2023-02-27 17:50:45.201456

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: agm003921176).

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 agm003921176
data_agm003921176
_cell_length_a     4.49452
_cell_length_b     4.49452
_cell_length_c     7.28430
_cell_angle_alpha  81.05149
_cell_angle_beta   81.05149
_cell_angle_gamma  46.09210
_cell_volume       104.48782
_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 0.21571 0.21571 0.34228 1.00000
  Te1 Te 0.01293 0.01293 0.10621 1.00000
  Te2 Te 0.77358 0.77358 0.64419 1.00000
  W1 W 0.49778 0.49778 0.40732 1.00000
Get direct link