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SiTc3

Alexandria ALEX

Alex-ID: agm005489286 · Space group: I4/mmm (#139)

Basic Information

Formula
SiTc3
Alex-ID
agm005489286
Elements
2
Sites
8
Space group
I4/mmm (#139)
Crystal system
tetragonal
Volume
112.56
ų
Cell a
8.3417
Å
Cell b
8.3417
Å
Cell c
8.3417
Å
α angle
153.85
°
β angle
153.85
°
γ angle
37.31
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
SiTc3
Si
2.00 · 25.0%
Tc
6.00 · 75.0%

Energy & Stability

Energy above hull
0.2828
eV/atom
Formation energy
-0.0247
eV/atom
Corrected total energy
-73.2399
eV
Raw total energy
-73.2399
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0068
eV
DOS at Fermi level
9.9187
Total magnetisation
0.0002
μB

Additional Information

Prototype ID

AB3_6_spg139

Decomposition

SiTc2 Tc

Computed at

2023-03-19 04:24:14.044045

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: agm005489286).

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 agm005489286
data_agm005489286
_cell_length_a     8.34174
_cell_length_b     8.34174
_cell_length_c     8.34174
_cell_angle_alpha  153.85243
_cell_angle_beta   153.85243
_cell_angle_gamma  37.31414
_cell_volume       112.56237
_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 0.62247 0.62247 0.00000 1.00000
  Si2 Si 0.37753 0.37753 0.00000 1.00000
  Tc1 Tc 0.00000 0.50000 0.50000 1.00000
  Tc2 Tc 0.50000 0.00000 0.50000 1.00000
  Tc3 Tc 0.75000 0.25000 0.50000 1.00000
  Tc4 Tc 0.25000 0.75000 0.50000 1.00000
  Tc5 Tc 0.87410 0.87410 0.00000 1.00000
  Tc6 Tc 0.12590 0.12590 0.00000 1.00000
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