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TcBr2

Alexandria ALEX

Alex-ID: agm005456580 · Space group: I4/mcm (#140)

Basic Information

Formula
TcBr2
Alex-ID
agm005456580
Elements
2
Sites
6
Space group
I4/mcm (#140)
Crystal system
tetragonal
Volume
125.56
ų
Cell a
5.4712
Å
Cell b
5.4712
Å
Cell c
5.4712
Å
α angle
107.41
°
β angle
107.41
°
γ angle
113.68
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
TcBr2
Tc
2.00 · 33.3%
Br
4.00 · 66.7%

Energy & Stability

Energy above hull
0.8087
eV/atom
Formation energy
0.4933
eV/atom
Corrected total energy
-24.4638
eV
Raw total energy
-24.4638
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
6.7807
Total magnetisation
1.9863
μB

Additional Information

Prototype ID

AB2_36_spg12

Decomposition

TcBr3 Tc

Computed at

2023-03-19 05:54:59.902662

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: agm005456580).

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 agm005456580
data_agm005456580
_cell_length_a     5.47122
_cell_length_b     5.47122
_cell_length_c     5.47122
_cell_angle_alpha  107.40642
_cell_angle_beta   107.40642
_cell_angle_gamma  113.68479
_cell_volume       125.55995
_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 0.75000 0.75000 0.00000 1.00000
  Tc2 Tc 0.25000 0.25000 0.00000 1.00000
  Br1 Br 0.19134 0.30866 0.50000 1.00000
  Br2 Br 0.80866 0.69134 0.50000 1.00000
  Br3 Br 0.69134 0.19134 0.88269 1.00000
  Br4 Br 0.30866 0.80866 0.11731 1.00000
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