Tl2(WCl3)3

Alexandria ALEX

Alex-ID: agm005608264 · Space group: C2/m (#12)

Alexandria Database API

Basic Information

Formula

Tl2(WCl3)3

Alex-ID

agm005608264

Elements

Sites

Space group

C2/m (#12)

Crystal system

monoclinic

Volume

761.77

Å³

Cell a

9.6601

Cell b

9.9616

Cell c

9.9616

α angle

116.91

β angle

103.73

γ angle

103.73

Composition

Element Composition (atomic fraction)

Composition Info

Formula

Tl2(WCl3)3

4.00 · 14.3%

6.00 · 21.4%

18.00 · 64.3%

Energy & Stability

Energy above hull

0.0595

eV/atom

Formation energy

-1.1580

eV/atom

Corrected total energy

-142.1781

Raw total energy

-142.1781

Electronic Structure

Indirect band gap

0.2821

Direct band gap

0.3023

DOS at Fermi level

7.7726

Total magnetisation

0.0000

μB

Additional Information

Prototype ID

A2B3C9_29_spg12

Decomposition

Tl2WCl6 WCl2 TlCl

Computed at

2023-06-14 00:57:50.255587

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: agm005608264).

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

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Raw CIF Data

# CIF generated by HEAS from Alexandria entry agm005608264
data_agm005608264
_cell_length_a     9.66014
_cell_length_b     9.96163
_cell_length_c     9.96163
_cell_angle_alpha  116.90914
_cell_angle_beta   103.73187
_cell_angle_gamma  103.73187
_cell_volume       761.76609
_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 0.16641 0.53770 0.22554 1.00000
  Tl2 Tl 0.83359 0.77446 0.46230 1.00000
  Tl3 Tl 0.83359 0.46230 0.77446 1.00000
  Tl4 Tl 0.16641 0.22554 0.53770 1.00000
  W1 W 0.39360 0.12667 0.12667 1.00000
  W2 W 0.60640 0.87333 0.87333 1.00000
  W3 W 0.62140 0.03953 0.21768 1.00000
  W4 W 0.37860 0.78232 0.96047 1.00000
  W5 W 0.37860 0.96047 0.78232 1.00000
  W6 W 0.62140 0.21768 0.03953 1.00000
  Cl1 Cl 0.50000 0.20994 0.79006 1.00000
  Cl2 Cl 0.18813 0.50798 0.89364 1.00000
  Cl3 Cl 0.18813 0.89364 0.50798 1.00000
  Cl4 Cl 0.81187 0.49202 0.10636 1.00000
  Cl5 Cl 0.77345 0.74214 0.74214 1.00000
  Cl6 Cl 0.22655 0.25786 0.25786 1.00000
  Cl7 Cl 0.51511 0.40557 0.19200 1.00000
  Cl8 Cl 0.48489 0.80800 0.59443 1.00000
  Cl9 Cl 0.48489 0.59443 0.80800 1.00000
  Cl10 Cl 0.51511 0.19200 0.40557 1.00000
  Cl11 Cl 0.18030 0.69337 0.69337 1.00000
  Cl12 Cl 0.80352 0.92647 0.12104 1.00000
  Cl13 Cl 0.80352 0.12104 0.92647 1.00000
  Cl14 Cl 0.19648 0.07353 0.87896 1.00000
  Cl15 Cl 0.19648 0.87896 0.07353 1.00000
  Cl16 Cl 0.50000 0.79006 0.20994 1.00000
  Cl17 Cl 0.81970 0.30663 0.30663 1.00000
  Cl18 Cl 0.81187 0.10636 0.49202 1.00000

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