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SiTcRuC

Alexandria ALEX

Alex-ID: agm002050109 · Space group: R3m (#160)

Basic Information

Formula
SiTcRuC
Alex-ID
agm002050109
Elements
4
Sites
8
Space group
R3m (#160)
Crystal system
trigonal
Volume
93.81
ų
Cell a
7.0119
Å
Cell b
2.8173
Å
Cell c
4.8826
Å
α angle
90.00
°
β angle
103.45
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
SiTcRuC
C
2.00 · 25.0%
Ru
2.00 · 25.0%
Si
2.00 · 25.0%
Tc
2.00 · 25.0%

Energy & Stability

Energy above hull
0.3193
eV/atom
Formation energy
-0.0104
eV/atom
Corrected total energy
-68.6606
eV
Raw total energy
-68.6606
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
4.7044
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

ABCD_364_spg160

Decomposition

SiTc2 Tc5Ru2 SiRu C

Computed at

2021-10-12 12:29:03

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: agm002050109).

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 agm002050109
data_agm002050109
_cell_length_a     7.01188
_cell_length_b     2.81729
_cell_length_c     4.88260
_cell_angle_alpha  90.00000
_cell_angle_beta   103.45214
_cell_angle_gamma  90.00000
_cell_volume       93.80716
_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
  C1 C 0.49214 0.00000 0.32450 1.00000
  C2 C 0.49214 0.50000 0.82450 1.00000
  Ru1 Ru 0.70033 0.00000 0.72649 1.00000
  Ru2 Ru 0.70033 0.50000 0.22649 1.00000
  Si1 Si 0.99260 0.00000 0.15779 1.00000
  Si2 Si 0.99260 0.50000 0.65779 1.00000
  Tc1 Tc 0.28919 0.00000 0.59043 1.00000
  Tc2 Tc 0.28919 0.50000 0.09043 1.00000
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