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TiTl2(VSe3)2

Alexandria ALEX

Alex-ID: agm004580249 · Space group: C2/m (#12)

Alexandria Database API

Basic Information

Formula
TiTl2(VSe3)2
Alex-ID
agm004580249
Elements
4
Sites
11
Space group
C2/m (#12)
Crystal system
monoclinic
Volume
273.68
ų
Cell a
6.3353
Å
Cell b
6.3353
Å
Cell c
8.2133
Å
α angle
97.72
°
β angle
97.72
°
γ angle
120.42
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
TiTl2(VSe3)2
Ti
1.00 · 9.1%
Tl
2.00 · 18.2%
V
2.00 · 18.2%
Se
6.00 · 54.5%

Energy & Stability

Energy above hull
0.0371
eV/atom
Formation energy
-0.7249
eV/atom
Corrected total energy
-59.7817
eV
Raw total energy
-59.7817
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0072
eV
DOS at Fermi level
6.5245
Total magnetisation
4.0277
μB

Additional Information

Prototype ID

AB2C2D6_25_spg12

Decomposition

V7Se12 V3Se4 Ti(TlSe)4 Ti4TlSe8

Computed at

2022-06-25 04:02:42.106212

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: agm004580249).

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 agm004580249
data_agm004580249
_cell_length_a     6.33534
_cell_length_b     6.33534
_cell_length_c     8.21332
_cell_angle_alpha  97.71974
_cell_angle_beta   97.71974
_cell_angle_gamma  120.42111
_cell_volume       273.68202
_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
  Ti1 Ti 0.00000 0.00000 0.50000 1.00000
  Tl1 Tl 0.83980 0.16020 0.00000 1.00000
  Tl2 Tl 0.16020 0.83980 0.00000 1.00000
  V1 V 0.32074 0.67926 0.50000 1.00000
  V2 V 0.67926 0.32074 0.50000 1.00000
  Se1 Se 0.72208 0.72208 0.67886 1.00000
  Se2 Se 0.07318 0.40304 0.69147 1.00000
  Se3 Se 0.27792 0.27792 0.32114 1.00000
  Se4 Se 0.40304 0.07318 0.69147 1.00000
  Se5 Se 0.92682 0.59696 0.30853 1.00000
  Se6 Se 0.59696 0.92682 0.30853 1.00000
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