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TcBr5

Alexandria ALEX

Alex-ID: agm005456602 · Space group: Cm (#8)

Basic Information

Formula
TcBr5
Alex-ID
agm005456602
Elements
2
Sites
6
Space group
Cm (#8)
Crystal system
monoclinic
Volume
240.69
ų
Cell a
8.2144
Å
Cell b
8.2144
Å
Cell c
9.5976
Å
α angle
85.62
°
β angle
85.62
°
γ angle
21.89
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
TcBr5
Tc
1.00 · 16.7%
Br
5.00 · 83.3%

Energy & Stability

Energy above hull
0.3727
eV/atom
Formation energy
0.0664
eV/atom
Corrected total energy
-18.3318
eV
Raw total energy
-18.3318
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0002
eV
DOS at Fermi level
3.5741
Total magnetisation
2.5645
μB

Additional Information

Prototype ID

AB5_513_spg8

Decomposition

TcBr4 Br

Computed at

2023-03-19 06:50:37.311047

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: agm005456602).

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 agm005456602
data_agm005456602
_cell_length_a     8.21440
_cell_length_b     8.21440
_cell_length_c     9.59764
_cell_angle_alpha  85.62121
_cell_angle_beta   85.62121
_cell_angle_gamma  21.88712
_cell_volume       240.68623
_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 0.26016 0.26016 0.84353 1.00000
  Br1 Br 0.02024 0.02024 0.06765 1.00000
  Br2 Br 0.26985 0.26985 0.39210 1.00000
  Br3 Br 0.65499 0.65499 0.74516 1.00000
  Br4 Br 0.75631 0.75631 0.05234 1.00000
  Br5 Br 0.87179 0.87179 0.73255 1.00000
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