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Tl5Tc3

Alexandria ALEX

Alex-ID: agm005495977 · Space group: Cmmm (#65)

Basic Information

Formula
Tl5Tc3
Alex-ID
agm005495977
Elements
2
Sites
8
Space group
Cmmm (#65)
Crystal system
orthorhombic
Volume
189.20
ų
Cell a
7.6569
Å
Cell b
7.6569
Å
Cell c
3.2702
Å
α angle
90.00
°
β angle
90.00
°
γ angle
99.31
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Tl5Tc3
Tl
5.00 · 62.5%
Tc
3.00 · 37.5%

Energy & Stability

Energy above hull
0.6895
eV/atom
Formation energy
0.6895
eV/atom
Corrected total energy
-37.4131
eV
Raw total energy
-37.4131
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0489
eV
DOS at Fermi level
7.6585
Total magnetisation
-0.0018
μB

Additional Information

Prototype ID

A3B5_105_spg65

Decomposition

Tc Tl

Computed at

2023-03-19 04:41:08.292271

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: agm005495977).

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 agm005495977
data_agm005495977
_cell_length_a     7.65695
_cell_length_b     7.65695
_cell_length_c     3.27024
_cell_angle_alpha  90.00000
_cell_angle_beta   90.00000
_cell_angle_gamma  99.31077
_cell_volume       189.20442
_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
  Tl1 Tl 0.00000 0.00000 0.00000 1.00000
  Tl2 Tl 0.00000 0.50000 0.00000 1.00000
  Tl3 Tl 0.50000 0.00000 0.00000 1.00000
  Tl4 Tl 0.26321 0.26321 0.50000 1.00000
  Tl5 Tl 0.73679 0.73679 0.50000 1.00000
  Tc1 Tc 0.50000 0.50000 0.00000 1.00000
  Tc2 Tc 0.66794 0.33206 0.50000 1.00000
  Tc3 Tc 0.33206 0.66794 0.50000 1.00000
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