Navigation

HEAS Data Platform · Materials Science Database

Tc3Br

Alexandria ALEX

Alex-ID: agm005489074 · Space group: I4/mmm (#139)

Basic Information

Formula
Tc3Br
Alex-ID
agm005489074
Elements
2
Sites
8
Space group
I4/mmm (#139)
Crystal system
tetragonal
Volume
129.94
ų
Cell a
7.8522
Å
Cell b
7.8522
Å
Cell c
7.8522
Å
α angle
148.74
°
β angle
148.74
°
γ angle
44.79
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Tc3Br
Tc
6.00 · 75.0%
Br
2.00 · 25.0%

Energy & Stability

Energy above hull
1.0644
eV/atom
Formation energy
0.9461
eV/atom
Corrected total energy
-57.9728
eV
Raw total energy
-57.9728
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0143
eV
DOS at Fermi level
8.2705
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB3_968_spg139

Decomposition

TcBr3 Tc

Computed at

2023-03-20 09:15:14.309838

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: agm005489074).

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 agm005489074
data_agm005489074
_cell_length_a     7.85216
_cell_length_b     7.85216
_cell_length_c     7.85216
_cell_angle_alpha  148.74360
_cell_angle_beta   148.74360
_cell_angle_gamma  44.78885
_cell_volume       129.94197
_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 0.00000 0.50000 0.50000 1.00000
  Tc2 Tc 0.50000 0.00000 0.50000 1.00000
  Tc3 Tc 0.75000 0.25000 0.50000 1.00000
  Tc4 Tc 0.25000 0.75000 0.50000 1.00000
  Tc5 Tc 0.84995 0.84995 0.00000 1.00000
  Tc6 Tc 0.15005 0.15005 0.00000 1.00000
  Br1 Br 0.60129 0.60129 0.00000 1.00000
  Br2 Br 0.39871 0.39871 0.00000 1.00000
Get direct link