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TlAsCl3

Alexandria ALEX

Alex-ID: agm003720596 · Space group: P-1 (#2)

Basic Information

Formula
TlAsCl3
Alex-ID
agm003720596
Elements
3
Sites
10
Space group
P-1 (#2)
Crystal system
triclinic
Volume
298.61
ų
Cell a
4.6536
Å
Cell b
7.6432
Å
Cell c
8.6036
Å
α angle
80.13
°
β angle
88.79
°
γ angle
82.07
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
TlAsCl3
Tl
2.00 · 20.0%
As
2.00 · 20.0%
Cl
6.00 · 60.0%

Energy & Stability

Energy above hull
0.1863
eV/atom
Formation energy
-0.9602
eV/atom
Corrected total energy
-31.1568
eV
Raw total energy
-31.1568
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0087
eV
DOS at Fermi level
1.8236
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

ABC3_5193_spg2

Decomposition

AsCl3 As TlCl

Computed at

2022-04-15 15:23:00.253218

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: agm003720596).

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 agm003720596
data_agm003720596
_cell_length_a     4.65363
_cell_length_b     7.64320
_cell_length_c     8.60364
_cell_angle_alpha  80.13181
_cell_angle_beta   88.78662
_cell_angle_gamma  82.07444
_cell_volume       298.61102
_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 0.99572 0.13843 0.60941 1.00000
  Tl2 Tl 0.48858 0.76492 0.17233 1.00000
  As1 As 0.98451 0.62872 0.72964 1.00000
  As2 As 0.50045 0.27551 0.05260 1.00000
  Cl1 Cl 0.44699 0.38123 0.72315 1.00000
  Cl2 Cl 0.03753 0.52328 0.05902 1.00000
  Cl3 Cl 0.49671 0.19323 0.32643 1.00000
  Cl4 Cl 0.55699 0.82509 0.76245 1.00000
  Cl5 Cl 0.92797 0.07939 0.02014 1.00000
  Cl6 Cl 0.98794 0.71199 0.45588 1.00000
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