Navigation

HEAS Data Platform · Materials Science Database

Si2TeRu2

Alexandria ALEX

Alex-ID: agm003018552 · Space group: P4/mbm (#127)

Alexandria Database API

Basic Information

Formula
Si2TeRu2
Alex-ID
agm003018552
Elements
3
Sites
10
Space group
P4/mbm (#127)
Crystal system
tetragonal
Volume
156.95
ų
Cell a
7.3595
Å
Cell b
7.3595
Å
Cell c
2.8979
Å
α angle
90.00
°
β angle
90.00
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Si2TeRu2
Ru
4.00 · 40.0%
Si
4.00 · 40.0%
Te
2.00 · 20.0%

Energy & Stability

Energy above hull
0.6139
eV/atom
Formation energy
0.0668
eV/atom
Corrected total energy
-64.4109
eV
Raw total energy
-64.4109
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0185
eV
DOS at Fermi level
6.9784
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB2C2_10_spg127

Decomposition

Si3Ru2 Te2Ru SiRu

Computed at

2016-12-02 05:58:05

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: agm003018552).

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 agm003018552
data_agm003018552
_cell_length_a     7.35948
_cell_length_b     7.35948
_cell_length_c     2.89786
_cell_angle_alpha  90.00000
_cell_angle_beta   90.00000
_cell_angle_gamma  90.00000
_cell_volume       156.95354
_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
  Ru1 Ru 0.14774 0.64774 0.50000 1.00000
  Ru2 Ru 0.64774 0.85226 0.50000 1.00000
  Ru3 Ru 0.85226 0.35226 0.50000 1.00000
  Ru4 Ru 0.35226 0.14774 0.50000 1.00000
  Si1 Si 0.36674 0.86674 0.00000 1.00000
  Si2 Si 0.86674 0.63326 0.00000 1.00000
  Si3 Si 0.63326 0.13326 0.00000 1.00000
  Si4 Si 0.13326 0.36674 0.00000 1.00000
  Te1 Te 0.00000 0.00000 0.00000 1.00000
  Te2 Te 0.50000 0.50000 0.00000 1.00000
Get direct link