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Tl5VSe5

Alexandria ALEX

Alex-ID: agm003673263 · Space group: C2/m (#12)

Basic Information

Formula
Tl5VSe5
Alex-ID
agm003673263
Elements
3
Sites
11
Space group
C2/m (#12)
Crystal system
monoclinic
Volume
324.31
ų
Cell a
5.9406
Å
Cell b
7.5593
Å
Cell c
8.5008
Å
α angle
110.61
°
β angle
90.00
°
γ angle
113.14
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Tl5VSe5
Tl
5.00 · 45.5%
V
1.00 · 9.1%
Se
5.00 · 45.5%

Energy & Stability

Energy above hull
0.1702
eV/atom
Formation energy
-0.3305
eV/atom
Corrected total energy
-42.0380
eV
Raw total energy
-42.0380
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0050
eV
DOS at Fermi level
3.7311
Total magnetisation
0.5455
μB

Additional Information

Prototype ID

AB5C5_40_spg12

Decomposition

Tl3VSe4 Tl2Se

Computed at

2022-04-09 18:45:31.299160

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: agm003673263).

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 agm003673263
data_agm003673263
_cell_length_a     5.94063
_cell_length_b     7.55928
_cell_length_c     8.50081
_cell_angle_alpha  110.60861
_cell_angle_beta   90.00000
_cell_angle_gamma  113.13733
_cell_volume       324.30561
_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 0.70011 0.40022 0.30354 1.00000
  Tl2 Tl 0.63945 0.27891 0.78910 1.00000
  Tl3 Tl 0.00000 0.00000 0.50000 1.00000
  Tl4 Tl 0.36055 0.72109 0.21090 1.00000
  Tl5 Tl 0.29989 0.59978 0.69646 1.00000
  V1 V 0.00000 0.00000 0.00000 1.00000
  Se1 Se 0.85405 0.70810 0.09957 1.00000
  Se2 Se 0.86900 0.73800 0.70913 1.00000
  Se3 Se 0.50000 0.00000 0.00000 1.00000
  Se4 Se 0.13100 0.26200 0.29087 1.00000
  Se5 Se 0.14595 0.29190 0.90043 1.00000
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