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SiTcBr2

Alexandria ALEX

Alex-ID: agm002020348 · Space group: C2/m (#12)

Basic Information

Formula
SiTcBr2
Alex-ID
agm002020348
Elements
3
Sites
16
Space group
C2/m (#12)
Crystal system
monoclinic
Volume
407.26
ų
Cell a
7.2231
Å
Cell b
3.4676
Å
Cell c
17.0732
Å
α angle
90.00
°
β angle
107.76
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
SiTcBr2
Si
4.00 · 25.0%
Tc
4.00 · 25.0%
Br
8.00 · 50.0%

Energy & Stability

Energy above hull
0.4210
eV/atom
Formation energy
-0.2334
eV/atom
Corrected total energy
-80.2730
eV
Raw total energy
-80.2730
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0003
eV
DOS at Fermi level
10.2382
Total magnetisation
0.0043
μB

Additional Information

Prototype ID

ABC2_6585_spg12

Decomposition

SiTc2 SiBr4

Computed at

2021-11-13 07:42:22.615800

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: agm002020348).

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 agm002020348
data_agm002020348
_cell_length_a     7.22315
_cell_length_b     3.46761
_cell_length_c     17.07322
_cell_angle_alpha  90.00000
_cell_angle_beta   107.75559
_cell_angle_gamma  90.00000
_cell_volume       407.26421
_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 0.44385 0.00000 0.28704 1.00000
  Si2 Si 0.55615 0.00000 0.71296 1.00000
  Si3 Si 0.44385 0.50000 0.78704 1.00000
  Si4 Si 0.55615 0.50000 0.21296 1.00000
  Tc1 Tc 0.77630 0.00000 0.27497 1.00000
  Tc2 Tc 0.22370 0.00000 0.72503 1.00000
  Tc3 Tc 0.77630 0.50000 0.77497 1.00000
  Tc4 Tc 0.22370 0.50000 0.22503 1.00000
  Br1 Br 0.08834 0.00000 0.84823 1.00000
  Br2 Br 0.91166 0.00000 0.15177 1.00000
  Br3 Br 0.08834 0.50000 0.34823 1.00000
  Br4 Br 0.91166 0.50000 0.65177 1.00000
  Br5 Br 0.69006 0.00000 0.41561 1.00000
  Br6 Br 0.30994 0.00000 0.58439 1.00000
  Br7 Br 0.69006 0.50000 0.91561 1.00000
  Br8 Br 0.30994 0.50000 0.08439 1.00000
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