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Si4Te8Au

Alexandria ALEX

Alex-ID: agm097956321 · Space group: P1 (#1)

Basic Information

Formula
Si4Te8Au
Alex-ID
agm097956321
Elements
3
Sites
13
Space group
P1 (#1)
Crystal system
triclinic
Volume
431.65
ų
Cell a
4.0769
Å
Cell b
10.0488
Å
Cell c
11.6515
Å
α angle
114.12
°
β angle
97.05
°
γ angle
90.11
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Si4Te8Au
Si
4.00 · 30.8%
Te
8.00 · 61.5%
Au
1.00 · 7.7%

Energy & Stability

Energy above hull
0.1458
eV/atom
Formation energy
0.0952
eV/atom
Corrected total energy
-48.8652
eV
Raw total energy
-48.8652
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
3.2736
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB4C8_774_spg1

Decomposition

SiTe2 TeAu Si

Computed at

2025-06-18 21:16:56

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: agm097956321).

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 agm097956321
data_agm097956321
_cell_length_a     4.07693
_cell_length_b     10.04880
_cell_length_c     11.65149
_cell_angle_alpha  114.12096
_cell_angle_beta   97.05013
_cell_angle_gamma  90.11070
_cell_volume       431.65249
_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 0.04633 0.84764 0.92925 1.00000
  Si2 Si 0.24323 0.07137 0.52460 1.00000
  Si3 Si 0.15291 0.39311 0.90068 1.00000
  Si4 Si 0.99614 0.68420 0.52740 1.00000
  Te1 Te 0.70036 0.01322 0.36695 1.00000
  Te2 Te 0.67770 0.28822 0.98294 1.00000
  Te3 Te 0.57127 0.67997 0.34190 1.00000
  Te4 Te 0.76971 0.64900 0.71096 1.00000
  Te5 Te 0.30848 0.45871 0.40462 1.00000
  Te6 Te 0.12147 0.33822 0.66178 1.00000
  Te7 Te 0.01928 0.66197 0.03323 1.00000
  Te8 Te 0.33869 0.92795 0.65898 1.00000
  Au1 Au 0.55443 0.98640 0.95672 1.00000
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