Navigation

HEAS Data Platform · Materials Science Database

Tl2Re

Alexandria ALEX

Alex-ID: agm005444889 · Space group: Cm (#8)

Basic Information

Formula
Tl2Re
Alex-ID
agm005444889
Elements
2
Sites
6
Space group
Cm (#8)
Crystal system
monoclinic
Volume
155.14
ų
Cell a
6.2946
Å
Cell b
6.2946
Å
Cell c
8.1760
Å
α angle
74.18
°
β angle
74.18
°
γ angle
29.95
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Tl2Re
Tl
4.00 · 66.7%
Re
2.00 · 33.3%

Energy & Stability

Energy above hull
0.6963
eV/atom
Formation energy
0.6963
eV/atom
Corrected total energy
-30.1835
eV
Raw total energy
-30.1835
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.1051
eV
DOS at Fermi level
3.8696
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB2_4_spg12

Decomposition

Re Tl

Computed at

2023-03-21 19:26:22.115989

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: agm005444889).

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 agm005444889
data_agm005444889
_cell_length_a     6.29462
_cell_length_b     6.29462
_cell_length_c     8.17605
_cell_angle_alpha  74.17918
_cell_angle_beta   74.17918
_cell_angle_gamma  29.94677
_cell_volume       155.14261
_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 0.36328 0.36328 0.27237 1.00000
  Tl2 Tl 0.36067 0.36067 0.77643 1.00000
  Tl3 Tl 0.06653 0.06653 0.46561 1.00000
  Tl4 Tl 0.65849 0.65849 0.08958 1.00000
  Re1 Re 0.04466 0.04466 0.86149 1.00000
  Re2 Re 0.67305 0.67305 0.70119 1.00000
Get direct link