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Tc2Br

Alexandria ALEX

Alex-ID: agm005432285 · Space group: Cmcm (#63)

Basic Information

Formula
Tc2Br
Alex-ID
agm005432285
Elements
2
Sites
6
Space group
Cmcm (#63)
Crystal system
orthorhombic
Volume
96.66
ų
Cell a
7.0756
Å
Cell b
7.0756
Å
Cell c
4.6521
Å
α angle
90.00
°
β angle
90.00
°
γ angle
155.48
°

Composition

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

Energy & Stability

Energy above hull
0.9639
eV/atom
Formation energy
0.8062
eV/atom
Corrected total energy
-39.9723
eV
Raw total energy
-39.9723
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
4.0481
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB2_1950_spg63

Decomposition

TcBr3 Tc

Computed at

2023-03-19 06:18:24.056106

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: agm005432285).

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 agm005432285
data_agm005432285
_cell_length_a     7.07556
_cell_length_b     7.07556
_cell_length_c     4.65211
_cell_angle_alpha  90.00000
_cell_angle_beta   90.00000
_cell_angle_gamma  155.48012
_cell_volume       96.65610
_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 0.96399 0.03601 0.75000 1.00000
  Tc2 Tc 0.30261 0.69739 0.75000 1.00000
  Tc3 Tc 0.69739 0.30261 0.25000 1.00000
  Tc4 Tc 0.03601 0.96399 0.25000 1.00000
  Br1 Br 0.62846 0.37154 0.75000 1.00000
  Br2 Br 0.37154 0.62846 0.25000 1.00000
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