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Tc5Br

Alexandria ALEX

Alex-ID: agm005481060 · Space group: Cm (#8)

Basic Information

Formula
Tc5Br
Alex-ID
agm005481060
Elements
2
Sites
6
Space group
Cm (#8)
Crystal system
monoclinic
Volume
91.98
ų
Cell a
5.3199
Å
Cell b
5.3199
Å
Cell c
6.5563
Å
α angle
72.59
°
β angle
72.59
°
γ angle
31.44
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Tc5Br
Tc
5.00 · 83.3%
Br
1.00 · 16.7%

Energy & Stability

Energy above hull
0.5119
eV/atom
Formation energy
0.4330
eV/atom
Corrected total energy
-50.9047
eV
Raw total energy
-50.9047
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0473
eV
DOS at Fermi level
5.8566
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB5_240_spg8

Decomposition

TcBr3 Tc

Computed at

2023-03-19 06:19:35.184742

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: agm005481060).

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 agm005481060
data_agm005481060
_cell_length_a     5.31986
_cell_length_b     5.31986
_cell_length_c     6.55627
_cell_angle_alpha  72.58728
_cell_angle_beta   72.58728
_cell_angle_gamma  31.43691
_cell_volume       91.97919
_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 0.34909 0.34909 0.34142 1.00000
  Tc2 Tc 0.67720 0.67720 0.64104 1.00000
  Tc3 Tc 0.62778 0.62778 0.29153 1.00000
  Tc4 Tc 0.94801 0.94801 0.62727 1.00000
  Tc5 Tc 0.24531 0.24531 0.93316 1.00000
  Br1 Br 0.98595 0.98595 0.99892 1.00000
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