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Ta(TlRe)2

Alexandria ALEX

Alex-ID: agm005407181 · Space group: I4/mmm (#139)

Basic Information

Formula
Ta(TlRe)2
Alex-ID
agm005407181
Elements
3
Sites
5
Space group
I4/mmm (#139)
Crystal system
tetragonal
Volume
106.94
ų
Cell a
8.9887
Å
Cell b
8.9887
Å
Cell c
8.9887
Å
α angle
157.43
°
β angle
157.43
°
γ angle
32.14
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Ta(TlRe)2
Ta
1.00 · 20.0%
Tl
2.00 · 40.0%
Re
2.00 · 40.0%

Energy & Stability

Energy above hull
1.3956
eV/atom
Formation energy
1.2224
eV/atom
Corrected total energy
-35.3695
eV
Raw total energy
-35.3695
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0011
eV
DOS at Fermi level
4.6715
Total magnetisation
1.2344
μB

Additional Information

Prototype ID

AB2C2_106_spg139

Decomposition

Ta5Re24 Tl TaRe

Computed at

2023-03-17 21:45:45.176612

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: agm005407181).

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 agm005407181
data_agm005407181
_cell_length_a     8.98874
_cell_length_b     8.98874
_cell_length_c     8.98874
_cell_angle_alpha  157.42590
_cell_angle_beta   157.42590
_cell_angle_gamma  32.13818
_cell_volume       106.93950
_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
  Ta1 Ta 0.00000 0.00000 0.00000 1.00000
  Tl1 Tl 0.60713 0.60713 0.00000 1.00000
  Tl2 Tl 0.39287 0.39287 0.00000 1.00000
  Re1 Re 0.25000 0.75000 0.50000 1.00000
  Re2 Re 0.75000 0.25000 0.50000 1.00000
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