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Tl2Re2Tc

Alexandria ALEX

Alex-ID: agm005408837 · Space group: I4/mmm (#139)

Basic Information

Formula
Tl2Re2Tc
Alex-ID
agm005408837
Elements
3
Sites
5
Space group
I4/mmm (#139)
Crystal system
tetragonal
Volume
103.41
ų
Cell a
8.6887
Å
Cell b
8.6887
Å
Cell c
8.6887
Å
α angle
156.59
°
β angle
156.59
°
γ angle
33.34
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Tl2Re2Tc
Tl
2.00 · 40.0%
Re
2.00 · 40.0%
Tc
1.00 · 20.0%

Energy & Stability

Energy above hull
1.2506
eV/atom
Formation energy
1.2468
eV/atom
Corrected total energy
-33.7608
eV
Raw total energy
-33.7608
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0010
eV
DOS at Fermi level
5.6775
Total magnetisation
2.3427
μB

Additional Information

Prototype ID

AB2C2_106_spg139

Decomposition

Re4Tc ReTc Tl

Computed at

2023-03-17 21:46:16.341968

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: agm005408837).

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 agm005408837
data_agm005408837
_cell_length_a     8.68870
_cell_length_b     8.68870
_cell_length_c     8.68870
_cell_angle_alpha  156.59467
_cell_angle_beta   156.59467
_cell_angle_gamma  33.33881
_cell_volume       103.40850
_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 0.60020 0.60020 0.00000 1.00000
  Tl2 Tl 0.39980 0.39980 0.00000 1.00000
  Re1 Re 0.25000 0.75000 0.50000 1.00000
  Re2 Re 0.75000 0.25000 0.50000 1.00000
  Tc1 Tc 0.00000 0.00000 0.00000 1.00000
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