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Tl6As2Cl

Alexandria ALEX

Alex-ID: agm005757920 · Space group: C2/m (#12)

Basic Information

Formula
Tl6As2Cl
Alex-ID
agm005757920
Elements
3
Sites
9
Space group
C2/m (#12)
Crystal system
monoclinic
Volume
289.09
ų
Cell a
4.4110
Å
Cell b
9.4801
Å
Cell c
7.2610
Å
α angle
91.99
°
β angle
107.68
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Tl6As2Cl
Tl
6.00 · 66.7%
As
2.00 · 22.2%
Cl
1.00 · 11.1%

Energy & Stability

Energy above hull
0.0481
eV/atom
Formation energy
-0.2442
eV/atom
Corrected total energy
-26.9481
eV
Raw total energy
-26.9481
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
2.8679
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB2C6_288_spg12

Decomposition

TlAs Tl TlCl

Computed at

2023-07-06 21:07:01.393410

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: agm005757920).

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 agm005757920
data_agm005757920
_cell_length_a     4.41097
_cell_length_b     9.48010
_cell_length_c     7.26099
_cell_angle_alpha  91.99104
_cell_angle_beta   107.68264
_cell_angle_gamma  90.00000
_cell_volume       289.09048
_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 0.28166 0.85937 0.56333 1.00000
  Tl2 Tl 0.96486 0.23297 0.92973 1.00000
  Tl3 Tl 0.63253 0.52978 0.26506 1.00000
  Tl4 Tl 0.03514 0.76703 0.07027 1.00000
  Tl5 Tl 0.71834 0.14063 0.43667 1.00000
  Tl6 Tl 0.36747 0.47022 0.73494 1.00000
  As1 As 0.83341 0.66767 0.66683 1.00000
  As2 As 0.16659 0.33233 0.33317 1.00000
  Cl1 Cl 0.50000 0.00000 0.00000 1.00000
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