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TlTc

Alexandria ALEX

Alex-ID: agm005446331 · Space group: Cm (#8)

Basic Information

Formula
TlTc
Alex-ID
agm005446331
Elements
2
Sites
6
Space group
Cm (#8)
Crystal system
monoclinic
Volume
123.74
ų
Cell a
6.0880
Å
Cell b
6.0880
Å
Cell c
6.9566
Å
α angle
90.24
°
β angle
90.24
°
γ angle
28.68
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
TlTc
Tl
3.00 · 50.0%
Tc
3.00 · 50.0%

Energy & Stability

Energy above hull
0.5831
eV/atom
Formation energy
0.5831
eV/atom
Corrected total energy
-34.6985
eV
Raw total energy
-34.6985
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0973
eV
DOS at Fermi level
5.2457
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB_1559_spg8

Decomposition

Tc Tl

Computed at

2023-03-22 00:56:23.248672

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: agm005446331).

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 agm005446331
data_agm005446331
_cell_length_a     6.08796
_cell_length_b     6.08796
_cell_length_c     6.95658
_cell_angle_alpha  90.23730
_cell_angle_beta   90.23730
_cell_angle_gamma  28.68096
_cell_volume       123.74142
_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 0.04113 0.04113 0.94123 1.00000
  Tl2 Tl 0.01766 0.01766 0.39721 1.00000
  Tl3 Tl 0.78481 0.78481 0.04968 1.00000
  Tc1 Tc 0.67723 0.67723 0.66802 1.00000
  Tc2 Tc 0.27565 0.27565 0.41245 1.00000
  Tc3 Tc 0.37019 0.37019 0.69807 1.00000
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