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TaTl8

Alexandria ALEX

Alex-ID: agm005502998 · Space group: I4/mmm (#139)

Basic Information

Formula
TaTl8
Alex-ID
agm005502998
Elements
2
Sites
9
Space group
I4/mmm (#139)
Crystal system
tetragonal
Volume
262.50
ų
Cell a
9.0712
Å
Cell b
9.0712
Å
Cell c
9.0712
Å
α angle
91.90
°
β angle
91.90
°
γ angle
159.04
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
TaTl8
Ta
1.00 · 11.1%
Tl
8.00 · 88.9%

Energy & Stability

Energy above hull
0.3573
eV/atom
Formation energy
0.3573
eV/atom
Corrected total energy
-27.5670
eV
Raw total energy
-27.5669
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0001
eV
DOS at Fermi level
6.7519
Total magnetisation
0.0013
μB

Additional Information

Prototype ID

AB8_30_spg139

Decomposition

Tl Ta

Computed at

2023-03-19 16:19:46.802151

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: agm005502998).

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 agm005502998
data_agm005502998
_cell_length_a     9.07119
_cell_length_b     9.07119
_cell_length_c     9.07119
_cell_angle_alpha  91.89513
_cell_angle_beta   91.89513
_cell_angle_gamma  159.04468
_cell_volume       262.50405
_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 0.35296 0.64704 0.00000 1.00000
  Tl2 Tl 0.64704 0.35296 0.00000 1.00000
  Tl3 Tl 0.00000 0.33049 0.33049 1.00000
  Tl4 Tl 0.64704 0.64704 0.29408 1.00000
  Tl5 Tl 0.33049 0.00000 0.33049 1.00000
  Tl6 Tl 0.35296 0.35296 0.70592 1.00000
  Tl7 Tl 0.00000 0.66951 0.66951 1.00000
  Tl8 Tl 0.66951 0.00000 0.66951 1.00000
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