Navigation

HEAS Data Platform · Materials Science Database

Tl5(VCl6)2

Alexandria ALEX

Alex-ID: agm005671552 · Space group: P-1 (#2)

Basic Information

Formula
Tl5(VCl6)2
Alex-ID
agm005671552
Elements
3
Sites
19
Space group
P-1 (#2)
Crystal system
triclinic
Volume
647.82
ų
Cell a
7.8859
Å
Cell b
10.5853
Å
Cell c
8.3765
Å
α angle
99.57
°
β angle
70.05
°
γ angle
94.86
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Tl5(VCl6)2
Tl
5.00 · 26.3%
V
2.00 · 10.5%
Cl
12.00 · 63.2%

Energy & Stability

Energy above hull
0.0167
eV/atom
Formation energy
-1.4740
eV/atom
Corrected total energy
-73.1202
eV
Raw total energy
-73.1202
eV

Electronic Structure

Indirect band gap
0.0056
eV
Direct band gap
0.0056
eV
DOS at Fermi level
14.8025
Total magnetisation
3.0000
μB

Additional Information

Prototype ID

A2B5C12_319_spg2

Decomposition

Tl2VCl6 Tl3V2Cl9 TlCl

Computed at

2023-06-27 13:38:20.351291

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: agm005671552).

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 agm005671552
data_agm005671552
_cell_length_a     7.88590
_cell_length_b     10.58526
_cell_length_c     8.37646
_cell_angle_alpha  99.56752
_cell_angle_beta   70.04913
_cell_angle_gamma  94.85550
_cell_volume       647.81910
_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 0.00397 0.27641 0.46407 1.00000
  Tl2 Tl 0.64956 0.53644 0.22290 1.00000
  Tl3 Tl 0.50000 0.00000 0.00000 1.00000
  Tl4 Tl 0.35044 0.46356 0.77710 1.00000
  Tl5 Tl 0.99603 0.72359 0.53593 1.00000
  V1 V 0.93965 0.86362 0.12759 1.00000
  V2 V 0.06035 0.13638 0.87241 1.00000
  Cl1 Cl 0.83422 0.08006 0.13941 1.00000
  Cl2 Cl 0.29379 0.16881 0.62602 1.00000
  Cl3 Cl 0.06601 0.66798 0.09891 1.00000
  Cl4 Cl 0.87514 0.04296 0.72066 1.00000
  Cl5 Cl 0.75969 0.77211 0.96272 1.00000
  Cl6 Cl 0.73929 0.49119 0.52524 1.00000
  Cl7 Cl 0.26071 0.50881 0.47476 1.00000
  Cl8 Cl 0.12486 0.95704 0.27934 1.00000
  Cl9 Cl 0.24031 0.22789 0.03728 1.00000
  Cl10 Cl 0.70621 0.83119 0.37398 1.00000
  Cl11 Cl 0.93399 0.33202 0.90109 1.00000
  Cl12 Cl 0.16578 0.91994 0.86059 1.00000
Get direct link