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TaTlCl6

Alexandria ALEX

Alex-ID: agm079308692 · Space group: Cm (#8)

Basic Information

Formula
TaTlCl6
Alex-ID
agm079308692
Elements
3
Sites
8
Space group
Cm (#8)
Crystal system
monoclinic
Volume
278.21
ų
Cell a
6.7952
Å
Cell b
6.7952
Å
Cell c
7.2868
Å
α angle
67.20
°
β angle
112.80
°
γ angle
87.38
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
TaTlCl6
Ta
1.00 · 12.5%
Tl
1.00 · 12.5%
Cl
6.00 · 75.0%

Energy & Stability

Energy above hull
0.0126
eV/atom
Formation energy
-1.7355
eV/atom
Corrected total energy
-35.6264
eV
Raw total energy
-35.6264
eV

Electronic Structure

Indirect band gap
2.6848
eV
Direct band gap
2.7557
eV
DOS at Fermi level
0.0000
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

ABC6_4_spg166

Decomposition

TaTlCl6

Computed at

2025-06-30 22:31:34

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: agm079308692).

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 agm079308692
data_agm079308692
_cell_length_a     6.79518
_cell_length_b     6.79518
_cell_length_c     7.28683
_cell_angle_alpha  67.19547
_cell_angle_beta   112.80453
_cell_angle_gamma  87.37847
_cell_volume       278.21367
_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 0.21215 0.78785 0.28609 1.00000
  Tl1 Tl 0.48551 0.51449 0.99696 1.00000
  Cl1 Cl 0.36393 0.97534 0.03844 1.00000
  Cl2 Cl 0.02466 0.63607 0.03844 1.00000
  Cl3 Cl 0.41408 0.92855 0.53316 1.00000
  Cl4 Cl 0.07145 0.58592 0.53316 1.00000
  Cl5 Cl 0.51825 0.48175 0.46757 1.00000
  Cl6 Cl 0.91303 0.08697 0.10108 1.00000
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