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Tl2VBr6

Alexandria ALEX

Alex-ID: agm003503576 · Space group: P-3m1 (#164)

Basic Information

Formula
Tl2VBr6
Alex-ID
agm003503576
Elements
3
Sites
9
Space group
P-3m1 (#164)
Crystal system
trigonal
Volume
299.24
ų
Cell a
6.4368
Å
Cell b
7.3220
Å
Cell c
7.3220
Å
α angle
60.14
°
β angle
89.13
°
γ angle
89.13
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Tl2VBr6
Tl
2.00 · 22.2%
V
1.00 · 11.1%
Br
6.00 · 66.7%

Energy & Stability

Energy above hull
0.0284
eV/atom
Formation energy
-0.7923
eV/atom
Corrected total energy
-31.0195
eV
Raw total energy
-31.0195
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0012
eV
DOS at Fermi level
6.4707
Total magnetisation
1.0000
μB

Additional Information

Prototype ID

AB2C6_687_spg164

Decomposition

VBr4 TlBr

Computed at

2022-03-12 05:28:34.155903

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: agm003503576).

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 agm003503576
data_agm003503576
_cell_length_a     6.43680
_cell_length_b     7.32204
_cell_length_c     7.32204
_cell_angle_alpha  60.14217
_cell_angle_beta   89.13255
_cell_angle_gamma  89.13255
_cell_volume       299.23981
_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 0.83619 0.66948 0.66948 1.00000
  Tl2 Tl 0.16381 0.33052 0.33052 1.00000
  V1 V 0.00000 0.00000 0.00000 1.00000
  Br1 Br 0.22301 0.31916 0.83934 1.00000
  Br2 Br 0.22728 0.83856 0.83856 1.00000
  Br3 Br 0.22301 0.83934 0.31916 1.00000
  Br4 Br 0.77699 0.68084 0.16066 1.00000
  Br5 Br 0.77272 0.16144 0.16144 1.00000
  Br6 Br 0.77699 0.16066 0.68084 1.00000
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