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Tc2Br

Alexandria ALEX

Alex-ID: agm005432284 · Space group: Cmcm (#63)

Basic Information

Formula
Tc2Br
Alex-ID
agm005432284
Elements
2
Sites
6
Space group
Cmcm (#63)
Crystal system
orthorhombic
Volume
120.44
ų
Cell a
9.3825
Å
Cell b
9.3825
Å
Cell c
2.9872
Å
α angle
90.00
°
β angle
90.00
°
γ angle
152.74
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Tc2Br
Tc
4.00 · 66.7%
Br
2.00 · 33.3%

Energy & Stability

Energy above hull
0.6757
eV/atom
Formation energy
0.5180
eV/atom
Corrected total energy
-41.7015
eV
Raw total energy
-41.7015
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0046
eV
DOS at Fermi level
5.2624
Total magnetisation
-0.0016
μB

Additional Information

Prototype ID

AB2_2299_spg63

Decomposition

TcBr3 Tc

Computed at

2023-03-19 06:23:20.227878

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: agm005432284).

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 agm005432284
data_agm005432284
_cell_length_a     9.38252
_cell_length_b     9.38252
_cell_length_c     2.98725
_cell_angle_alpha  90.00000
_cell_angle_beta   90.00000
_cell_angle_gamma  152.74137
_cell_volume       120.44348
_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 0.34963 0.65037 0.75000 1.00000
  Tc2 Tc 0.65037 0.34963 0.25000 1.00000
  Tc3 Tc 0.76618 0.23382 0.75000 1.00000
  Tc4 Tc 0.23382 0.76618 0.25000 1.00000
  Br1 Br 0.10042 0.89958 0.75000 1.00000
  Br2 Br 0.89958 0.10042 0.25000 1.00000
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