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SiTcBr2

Alexandria ALEX

Alex-ID: agm002020337 · Space group: Amm2 (#38)

Basic Information

Formula
SiTcBr2
Alex-ID
agm002020337
Elements
3
Sites
8
Space group
Amm2 (#38)
Crystal system
orthorhombic
Volume
184.61
ų
Cell a
3.3913
Å
Cell b
3.0326
Å
Cell c
17.9504
Å
α angle
90.00
°
β angle
90.00
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
SiTcBr2
Si
2.00 · 25.0%
Tc
2.00 · 25.0%
Br
4.00 · 50.0%

Energy & Stability

Energy above hull
0.5152
eV/atom
Formation energy
-0.1392
eV/atom
Corrected total energy
-39.3830
eV
Raw total energy
-39.3830
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
6.6892
Total magnetisation
-0.0010
μB

Additional Information

Prototype ID

ABC2_3175_spg38

Decomposition

SiTc2 SiBr4

Computed at

2021-11-13 07:30:01.376162

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: agm002020337).

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 agm002020337
data_agm002020337
_cell_length_a     3.39128
_cell_length_b     3.03263
_cell_length_c     17.95036
_cell_angle_alpha  90.00000
_cell_angle_beta   90.00000
_cell_angle_gamma  90.00000
_cell_volume       184.61058
_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 0.50000 0.00000 0.51976 1.00000
  Si2 Si 0.50000 0.50000 0.01976 1.00000
  Tc1 Tc 0.00000 0.00000 0.95776 1.00000
  Tc2 Tc 0.00000 0.50000 0.45776 1.00000
  Br1 Br 0.00000 0.00000 0.34676 1.00000
  Br2 Br 0.00000 0.50000 0.84676 1.00000
  Br3 Br 0.50000 0.00000 0.64839 1.00000
  Br4 Br 0.50000 0.50000 0.14839 1.00000
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