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Tl2VInCl6

Alexandria ALEX

Alex-ID: agm004940232 · Space group: R-3 (#148)

Alexandria Database API

Basic Information

Formula
Tl2VInCl6
Alex-ID
agm004940232
Elements
4
Sites
10
Space group
R-3 (#148)
Crystal system
trigonal
Volume
301.18
ų
Cell a
7.8143
Å
Cell b
7.8138
Å
Cell c
7.2856
Å
α angle
57.35
°
β angle
57.39
°
γ angle
59.87
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Tl2VInCl6
Tl
2.00 · 20.0%
V
1.00 · 10.0%
In
1.00 · 10.0%
Cl
6.00 · 60.0%

Energy & Stability

Energy above hull
0.0203
eV/atom
Formation energy
-1.4179
eV/atom
Corrected total energy
-38.3227
eV
Raw total energy
-38.3227
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0167
eV
DOS at Fermi level
9.5996
Total magnetisation
2.0000
μB

Additional Information

Prototype ID

ABC2D6_515_spg2

Decomposition

Tl4V6Cl19 Tl3InCl6 TlCl InCl

Computed at

2022-07-22 09:51:02.561615

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: agm004940232).

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 agm004940232
data_agm004940232
_cell_length_a     7.81426
_cell_length_b     7.81381
_cell_length_c     7.28556
_cell_angle_alpha  57.34596
_cell_angle_beta   57.38905
_cell_angle_gamma  59.86943
_cell_volume       301.18070
_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 0.55084 0.55008 0.34944 1.00000
  Tl2 Tl 0.08148 0.08212 0.75385 1.00000
  V1 V 0.31614 0.31617 0.05147 1.00000
  In1 In 0.81637 0.81640 0.55090 1.00000
  Cl1 Cl 0.50698 0.18620 0.29440 1.00000
  Cl2 Cl 0.18516 0.01221 0.29786 1.00000
  Cl3 Cl 0.01241 0.50781 0.29458 1.00000
  Cl4 Cl 0.44731 0.62000 0.80533 1.00000
  Cl5 Cl 0.61981 0.12433 0.80858 1.00000
  Cl6 Cl 0.12509 0.44627 0.80879 1.00000
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