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TaTl2

Alexandria ALEX

Alex-ID: agm005465585 · Space group: C2/m (#12)

Basic Information

Formula
TaTl2
Alex-ID
agm005465585
Elements
2
Sites
6
Space group
C2/m (#12)
Crystal system
monoclinic
Volume
155.71
ų
Cell a
5.7598
Å
Cell b
5.7598
Å
Cell c
9.1882
Å
α angle
92.73
°
β angle
92.73
°
γ angle
30.76
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
TaTl2
Ta
2.00 · 33.3%
Tl
4.00 · 66.7%

Energy & Stability

Energy above hull
0.6030
eV/atom
Formation energy
0.6030
eV/atom
Corrected total energy
-29.5525
eV
Raw total energy
-29.5525
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0598
eV
DOS at Fermi level
3.4907
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB2_2896_spg8

Decomposition

Tl Ta

Computed at

2023-03-22 00:38:37.234547

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: agm005465585).

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 agm005465585
data_agm005465585
_cell_length_a     5.75985
_cell_length_b     5.75985
_cell_length_c     9.18822
_cell_angle_alpha  92.73481
_cell_angle_beta   92.73481
_cell_angle_gamma  30.75958
_cell_volume       155.70868
_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 0.44886 0.44886 0.36579 1.00000
  Ta2 Ta 0.55114 0.55114 0.63421 1.00000
  Tl1 Tl 0.13317 0.13317 0.91117 1.00000
  Tl2 Tl 0.81846 0.81846 0.64539 1.00000
  Tl3 Tl 0.18154 0.18154 0.35461 1.00000
  Tl4 Tl 0.86683 0.86683 0.08883 1.00000
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