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TlVSnCl6

Alexandria ALEX

Alex-ID: agm064030757 · Space group: P-31c (#163)

Basic Information

Formula
TlVSnCl6
Alex-ID
agm064030757
Elements
4
Sites
18
Space group
P-31c (#163)
Crystal system
trigonal
Volume
561.29
ų
Cell a
6.9406
Å
Cell b
6.9406
Å
Cell c
13.4542
Å
α angle
90.00
°
β angle
90.00
°
γ angle
120.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
TlVSnCl6
Tl
2.00 · 11.1%
V
2.00 · 11.1%
Sn
2.00 · 11.1%
Cl
12.00 · 66.7%

Energy & Stability

Energy above hull
0.0099
eV/atom
Formation energy
-1.5120
eV/atom
Corrected total energy
-73.2371
eV
Raw total energy
-73.2371
eV

Electronic Structure

Indirect band gap
0.1179
eV
Direct band gap
0.1465
eV
DOS at Fermi level
13.2973
Total magnetisation
4.0000
μB

Additional Information

Prototype ID

ABCD6_32_spg182

Decomposition

Tl3V2Cl9 VCl3 SnCl2

Computed at

2024-12-24 11:08:56

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: agm064030757).

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 agm064030757
data_agm064030757
_cell_length_a     6.94060
_cell_length_b     6.94060
_cell_length_c     13.45425
_cell_angle_alpha  90.00000
_cell_angle_beta   90.00000
_cell_angle_gamma  120.00000
_cell_volume       561.28575
_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
  Tl2 Tl 0.00000 0.00000 0.50000 1.00000
  V1 V 0.66667 0.33333 0.25000 1.00000
  V2 V 0.33333 0.66667 0.75000 1.00000
  Sn1 Sn 0.33333 0.66667 0.25000 1.00000
  Sn2 Sn 0.66667 0.33333 0.75000 1.00000
  Cl1 Cl 0.65304 0.60864 0.14625 1.00000
  Cl2 Cl 0.95560 0.34696 0.14625 1.00000
  Cl3 Cl 0.34696 0.95560 0.64625 1.00000
  Cl4 Cl 0.04440 0.65304 0.85375 1.00000
  Cl5 Cl 0.39136 0.34696 0.35375 1.00000
  Cl6 Cl 0.95560 0.60864 0.35375 1.00000
  Cl7 Cl 0.60864 0.95560 0.85375 1.00000
  Cl8 Cl 0.65304 0.04440 0.35375 1.00000
  Cl9 Cl 0.04440 0.39136 0.64625 1.00000
  Cl10 Cl 0.39136 0.04440 0.14625 1.00000
  Cl11 Cl 0.60864 0.65304 0.64625 1.00000
  Cl12 Cl 0.34696 0.39136 0.85375 1.00000
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