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TaTlCl6

Alexandria ALEX

Alex-ID: agm005733736 · Space group: C2/m (#12)

Basic Information

Formula
TaTlCl6
Alex-ID
agm005733736
Elements
3
Sites
8
Space group
C2/m (#12)
Crystal system
monoclinic
Volume
273.29
ų
Cell a
6.7189
Å
Cell b
6.7189
Å
Cell c
6.8520
Å
α angle
98.16
°
β angle
98.16
°
γ angle
113.80
°

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
0.0169
eV/atom
Formation energy
-1.7312
eV/atom
Corrected total energy
-35.5917
eV
Raw total energy
-35.5917
eV

Electronic Structure

Indirect band gap
2.5961
eV
Direct band gap
2.6258
eV
DOS at Fermi level
0.0000
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

ABC6_230_spg12

Decomposition

TaTlCl6

Computed at

2023-07-24 18:46:39.120249

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: agm005733736).

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 agm005733736
data_agm005733736
_cell_length_a     6.71886
_cell_length_b     6.71886
_cell_length_c     6.85196
_cell_angle_alpha  98.16400
_cell_angle_beta   98.16399
_cell_angle_gamma  113.79593
_cell_volume       273.28709
_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 0.50000 0.50000 0.50000 1.00000
  Tl1 Tl 0.00000 0.00000 0.00000 1.00000
  Cl1 Cl 0.51957 0.82002 0.71735 1.00000
  Cl2 Cl 0.82002 0.51957 0.71735 1.00000
  Cl3 Cl 0.17998 0.48043 0.28265 1.00000
  Cl4 Cl 0.48043 0.17998 0.28265 1.00000
  Cl5 Cl 0.26696 0.26696 0.68154 1.00000
  Cl6 Cl 0.73304 0.73304 0.31846 1.00000
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