Navigation

HEAS Data Platform · Materials Science Database

Tl(VCl3)2

Alexandria ALEX

Alex-ID: agm005690390 · Space group: P-31m (#162)

Basic Information

Formula
Tl(VCl3)2
Alex-ID
agm005690390
Elements
3
Sites
9
Space group
P-31m (#162)
Crystal system
trigonal
Volume
250.51
ų
Cell a
7.1194
Å
Cell b
6.3742
Å
Cell c
6.3742
Å
α angle
120.00
°
β angle
90.00
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Tl(VCl3)2
Tl
1.00 · 11.1%
V
2.00 · 22.2%
Cl
6.00 · 66.7%

Energy & Stability

Energy above hull
0.0000
eV/atom
Formation energy
-1.5926
eV/atom
Corrected total energy
-42.4598
eV
Raw total energy
-42.4598
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0001
eV
DOS at Fermi level
10.0509
Total magnetisation
5.0000
μB

Additional Information

Prototype ID

AB2C6_347_spg191

Decomposition

Tl(VCl3)2

Computed at

2023-07-06 19:34:51.327231

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: agm005690390).

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 agm005690390
data_agm005690390
_cell_length_a     7.11943
_cell_length_b     6.37416
_cell_length_c     6.37416
_cell_angle_alpha  119.99962
_cell_angle_beta   90.00035
_cell_angle_gamma  90.00034
_cell_volume       250.50865
_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 0.00000 0.00000 0.00000 1.00000
  V1 V 0.50000 0.66667 0.33333 1.00000
  V2 V 0.50000 0.33333 0.66667 1.00000
  Cl1 Cl 0.69342 0.62621 0.62621 1.00000
  Cl2 Cl 0.30657 0.62620 1.00000 1.00000
  Cl3 Cl 0.30657 1.00000 0.62620 1.00000
  Cl4 Cl 0.69343 0.37380 0.00000 1.00000
  Cl5 Cl 0.30658 0.37379 0.37379 1.00000
  Cl6 Cl 0.69343 0.00000 0.37380 1.00000
Get direct link