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SiTc2

Alexandria ALEX

Alex-ID: agm005462641 · Space group: Cmcm (#63)

Basic Information

Formula
SiTc2
Alex-ID
agm005462641
Elements
2
Sites
6
Space group
Cmcm (#63)
Crystal system
orthorhombic
Volume
83.40
ų
Cell a
6.7177
Å
Cell b
6.7177
Å
Cell c
4.4705
Å
α angle
90.00
°
β angle
90.00
°
γ angle
155.58
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
SiTc2
Si
2.00 · 33.3%
Tc
4.00 · 66.7%

Energy & Stability

Energy above hull
0.1707
eV/atom
Formation energy
-0.2394
eV/atom
Corrected total energy
-53.7467
eV
Raw total energy
-53.7467
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0026
eV
DOS at Fermi level
3.3784
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB2_3_spg63

Decomposition

SiTc2

Computed at

2023-03-21 23:25:41.232518

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: agm005462641).

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 agm005462641
data_agm005462641
_cell_length_a     6.71767
_cell_length_b     6.71767
_cell_length_c     4.47046
_cell_angle_alpha  90.00000
_cell_angle_beta   90.00000
_cell_angle_gamma  155.58235
_cell_volume       83.39581
_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 0.77882 0.22118 0.75000 1.00000
  Si2 Si 0.22118 0.77882 0.25000 1.00000
  Tc1 Tc 0.11801 0.88199 0.75000 1.00000
  Tc2 Tc 0.44318 0.55682 0.75000 1.00000
  Tc3 Tc 0.55682 0.44318 0.25000 1.00000
  Tc4 Tc 0.88199 0.11801 0.25000 1.00000
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