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TcSBr

Alexandria ALEX

Alex-ID: agm005647685 · Space group: C2/m (#12)

Basic Information

Formula
TcSBr
Alex-ID
agm005647685
Elements
3
Sites
6
Space group
C2/m (#12)
Crystal system
monoclinic
Volume
170.68
ų
Cell a
3.3579
Å
Cell b
6.8931
Å
Cell c
7.6068
Å
α angle
88.24
°
β angle
90.00
°
γ angle
104.10
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
TcSBr
Tc
2.00 · 33.3%
S
2.00 · 33.3%
Br
2.00 · 33.3%

Energy & Stability

Energy above hull
0.0808
eV/atom
Formation energy
-0.6083
eV/atom
Corrected total energy
-35.9826
eV
Raw total energy
-34.6557
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0067
eV
DOS at Fermi level
1.8634
Total magnetisation
2.0892
μB

Additional Information

Prototype ID

ABC_8817_spg12

Decomposition

TcS2 Tc TcBr3

Computed at

2023-06-18 12:09:11.965307

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: agm005647685).

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 agm005647685
data_agm005647685
_cell_length_a     3.35785
_cell_length_b     6.89307
_cell_length_c     7.60675
_cell_angle_alpha  88.23740
_cell_angle_beta   90.00004
_cell_angle_gamma  104.09725
_cell_volume       170.67690
_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
  Tc1 Tc 0.68477 0.36953 0.08752 1.00000
  Tc2 Tc 0.31523 0.63047 0.91248 1.00000
  S1 S 0.14534 0.29067 0.88785 1.00000
  S2 S 0.85466 0.70933 0.11215 1.00000
  Br1 Br 0.87264 0.74528 0.66490 1.00000
  Br2 Br 0.12736 0.25472 0.33510 1.00000
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