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HEAS Data Platform · Materials Science Database

Tl2VIBr5

Alexandria ALEX

Alex-ID: agm005167772 · Space group: I4mm (#107)

Basic Information

Formula
Tl2VIBr5
Alex-ID
agm005167772
Elements
4
Sites
9
Space group
I4mm (#107)
Crystal system
tetragonal
Volume
308.45
ų
Cell a
7.7173
Å
Cell b
7.7173
Å
Cell c
7.7173
Å
α angle
84.74
°
β angle
123.08
°
γ angle
123.08
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Tl2VIBr5
Tl
2.00 · 22.2%
V
1.00 · 11.1%
I
1.00 · 11.1%
Br
5.00 · 55.6%

Energy & Stability

Energy above hull
0.0309
eV/atom
Formation energy
-0.7458
eV/atom
Corrected total energy
-30.4783
eV
Raw total energy
-30.4783
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
6.8007
Total magnetisation
0.9996
μB

Additional Information

Prototype ID

ABC2D5_207_spg107

Decomposition

VBr4 TlBr TlI

Computed at

2023-01-19 13:58:43.028183

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: agm005167772).

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 agm005167772
data_agm005167772
_cell_length_a     7.71732
_cell_length_b     7.71732
_cell_length_c     7.71732
_cell_angle_alpha  84.74154
_cell_angle_beta   123.08101
_cell_angle_gamma  123.08101
_cell_volume       308.44621
_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 0.50000 0.20727 0.70727 1.00000
  Tl2 Tl 0.50000 0.70727 0.20727 1.00000
  V1 V 0.00000 0.01762 0.01762 1.00000
  I1 I 0.00000 0.77528 0.77528 1.00000
  Br1 Br 0.47726 0.25257 0.25257 1.00000
  Br2 Br 0.52274 0.77532 0.77532 1.00000
  Br3 Br 0.00000 0.77532 0.25257 1.00000
  Br4 Br 0.00000 0.25257 0.77532 1.00000
  Br5 Br 1.00000 0.23682 0.23682 1.00000
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