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TcBr4

Alexandria ALEX

Alex-ID: agm005544232 · Space group: C2/c (#15)

Basic Information

Formula
TcBr4
Alex-ID
agm005544232
Elements
2
Sites
10
Space group
C2/c (#15)
Crystal system
monoclinic
Volume
434.43
ų
Cell a
6.2337
Å
Cell b
7.1330
Å
Cell c
11.3076
Å
α angle
81.21
°
β angle
74.00
°
γ angle
64.09
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
TcBr4
Tc
2.00 · 20.0%
Br
8.00 · 80.0%

Energy & Stability

Energy above hull
0.1858
eV/atom
Formation energy
-0.1817
eV/atom
Corrected total energy
-35.9319
eV
Raw total energy
-35.9319
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0077
eV
DOS at Fermi level
11.7962
Total magnetisation
2.0003
μB

Additional Information

Prototype ID

AB4_96_spg15

Decomposition

TcBr4

Computed at

2023-05-28 23:42:42.875144

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: agm005544232).

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 agm005544232
data_agm005544232
_cell_length_a     6.23368
_cell_length_b     7.13302
_cell_length_c     11.30757
_cell_angle_alpha  81.20912
_cell_angle_beta   73.99968
_cell_angle_gamma  64.08995
_cell_volume       434.42609
_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 0.18150 0.25000 0.75000 1.00000
  Tc2 Tc 0.81850 0.75000 0.25000 1.00000
  Br1 Br 0.84581 0.31473 0.92137 1.00000
  Br2 Br 0.47707 0.04223 0.20407 1.00000
  Br3 Br 0.08191 0.18527 0.57863 1.00000
  Br4 Br 0.52293 0.95777 0.79593 1.00000
  Br5 Br 0.72337 0.45777 0.29593 1.00000
  Br6 Br 0.91809 0.81473 0.42137 1.00000
  Br7 Br 0.27663 0.54223 0.70407 1.00000
  Br8 Br 0.15419 0.68527 0.07863 1.00000
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