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SiTc2Ru

Alexandria ALEX

Alex-ID: agm002892005 · Space group: I-42d (#122)

Basic Information

Formula
SiTc2Ru
Alex-ID
agm002892005
Elements
3
Sites
8
Space group
I-42d (#122)
Crystal system
tetragonal
Volume
162.99
ų
Cell a
5.6045
Å
Cell b
5.6045
Å
Cell c
6.5293
Å
α angle
64.58
°
β angle
64.58
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
SiTc2Ru
Ru
2.00 · 25.0%
Si
2.00 · 25.0%
Tc
4.00 · 50.0%

Energy & Stability

Energy above hull
1.3160
eV/atom
Formation energy
0.9804
eV/atom
Corrected total energy
-63.0182
eV
Raw total energy
-63.0182
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0542
eV
DOS at Fermi level
6.4973
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

ABC2_7_spg122

Decomposition

SiTc2 Tc5Ru2 SiRu

Computed at

2016-12-17 08:15:12

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: agm002892005).

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 agm002892005
data_agm002892005
_cell_length_a     5.60446
_cell_length_b     5.60446
_cell_length_c     6.52932
_cell_angle_alpha  64.58470
_cell_angle_beta   64.58470
_cell_angle_gamma  90.00000
_cell_volume       162.99027
_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 0.00000 0.00000 0.00000 1.00000
  Ru2 Ru 0.75000 0.25000 0.50000 1.00000
  Si1 Si 0.50000 0.50000 0.00000 1.00000
  Si2 Si 0.25000 0.75000 0.50000 1.00000
  Tc1 Tc 0.62469 0.12500 0.25000 1.00000
  Tc2 Tc 0.12531 0.62500 0.25000 1.00000
  Tc3 Tc 0.37500 0.37531 0.75000 1.00000
  Tc4 Tc 0.87500 0.87469 0.75000 1.00000
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