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SiTc

Alexandria ALEX

Alex-ID: agm005462601 · Space group: Cm (#8)

Basic Information

Formula
SiTc
Alex-ID
agm005462601
Elements
2
Sites
6
Space group
Cm (#8)
Crystal system
monoclinic
Volume
82.11
ų
Cell a
4.6517
Å
Cell b
4.6517
Å
Cell c
6.3086
Å
α angle
78.89
°
β angle
78.89
°
γ angle
37.91
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
SiTc
Si
3.00 · 50.0%
Tc
3.00 · 50.0%

Energy & Stability

Energy above hull
0.1031
eV/atom
Formation energy
-0.4180
eV/atom
Corrected total energy
-49.8748
eV
Raw total energy
-49.8748
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
4.9004
Total magnetisation
0.0001
μB

Additional Information

Prototype ID

AB_1509_spg8

Decomposition

SiTc

Computed at

2023-03-21 23:25:51.503170

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: agm005462601).

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 agm005462601
data_agm005462601
_cell_length_a     4.65171
_cell_length_b     4.65171
_cell_length_c     6.30859
_cell_angle_alpha  78.88922
_cell_angle_beta   78.88922
_cell_angle_gamma  37.90797
_cell_volume       82.11021
_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 0.95075 0.95075 0.03453 1.00000
  Si2 Si 0.70016 0.70016 0.64390 1.00000
  Si3 Si 0.61883 0.61883 0.25221 1.00000
  Tc1 Tc 0.33404 0.33404 0.34672 1.00000
  Tc2 Tc 0.98696 0.98696 0.62605 1.00000
  Tc3 Tc 0.24259 0.24259 0.92993 1.00000
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