Navigation

HEAS Data Platform · Materials Science Database

Tc2Br4Cl3

Alexandria ALEX

Alex-ID: agm005675735 · Space group: C2/c (#15)

Basic Information

Formula
Tc2Br4Cl3
Alex-ID
agm005675735
Elements
3
Sites
18
Space group
C2/c (#15)
Crystal system
monoclinic
Volume
536.98
ų
Cell a
7.1714
Å
Cell b
8.8719
Å
Cell c
8.8719
Å
α angle
79.54
°
β angle
78.77
°
γ angle
78.77
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Tc2Br4Cl3
Tc
4.00 · 22.2%
Br
8.00 · 44.4%
Cl
6.00 · 33.3%

Energy & Stability

Energy above hull
0.1139
eV/atom
Formation energy
-0.6044
eV/atom
Corrected total energy
-73.2496
eV
Raw total energy
-73.2496
eV

Electronic Structure

Indirect band gap
0.0263
eV
Direct band gap
0.0369
eV
DOS at Fermi level
6.8202
Total magnetisation
10.0058
μB

Additional Information

Prototype ID

A2B3C4_809_spg15

Decomposition

TcBr4 TcCl3

Computed at

2023-06-26 21:14:44.187293

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: agm005675735).

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 agm005675735
data_agm005675735
_cell_length_a     7.17136
_cell_length_b     8.87192
_cell_length_c     8.87192
_cell_angle_alpha  79.53716
_cell_angle_beta   78.77368
_cell_angle_gamma  78.77366
_cell_volume       536.97890
_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 0.32276 0.19056 0.48244 1.00000
  Tc2 Tc 0.17724 0.51756 0.80944 1.00000
  Tc3 Tc 0.67724 0.80944 0.51756 1.00000
  Tc4 Tc 0.82276 0.48244 0.19056 1.00000
  Br1 Br 0.39408 0.92777 0.37741 1.00000
  Br2 Br 0.10592 0.62259 0.07223 1.00000
  Br3 Br 0.60592 0.07223 0.62259 1.00000
  Br4 Br 0.89408 0.37741 0.92777 1.00000
  Br5 Br 0.06223 0.24433 0.30139 1.00000
  Br6 Br 0.43777 0.69861 0.75567 1.00000
  Br7 Br 0.93777 0.75567 0.69861 1.00000
  Br8 Br 0.56223 0.30139 0.24433 1.00000
  Cl1 Cl 0.88876 0.89625 0.31049 1.00000
  Cl2 Cl 0.61124 0.68951 0.10375 1.00000
  Cl3 Cl 0.11124 0.10375 0.68951 1.00000
  Cl4 Cl 0.38876 0.31049 0.89625 1.00000
  Cl5 Cl 0.25000 0.44963 0.55036 1.00000
  Cl6 Cl 0.75000 0.55037 0.44964 1.00000
Get direct link