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Ti3Tl(VSe4)2

Alexandria ALEX

Alex-ID: agm011670686 · Space group: Cm (#8)

Basic Information

Formula
Ti3Tl(VSe4)2
Alex-ID
agm011670686
Elements
4
Sites
14
Space group
Cm (#8)
Crystal system
monoclinic
Volume
297.19
ų
Cell a
9.5256
Å
Cell b
9.5256
Å
Cell c
9.1106
Å
α angle
76.10
°
β angle
76.10
°
γ angle
21.76
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Ti3Tl(VSe4)2
Ti
3.00 · 21.4%
Tl
1.00 · 7.1%
V
2.00 · 14.3%
Se
8.00 · 57.1%

Energy & Stability

Energy above hull
0.0226
eV/atom
Formation energy
-0.9325
eV/atom
Corrected total energy
-85.2679
eV
Raw total energy
-85.2679
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0043
eV
DOS at Fermi level
8.7546
Total magnetisation
3.0981
μB

Additional Information

Prototype ID

AB2C3D8_103_spg8

Decomposition

V3Se4 Ti(TlSe)4 Ti4TlSe8 Ti3Se4

Computed at

2024-04-24 15:42:41.662154

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: agm011670686).

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 agm011670686
data_agm011670686
_cell_length_a     9.52560
_cell_length_b     9.52560
_cell_length_c     9.11063
_cell_angle_alpha  76.09679
_cell_angle_beta   76.09679
_cell_angle_gamma  21.76303
_cell_volume       297.18758
_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 0.79135 0.79135 0.84637 1.00000
  Ti2 Ti 0.20886 0.20886 0.15381 1.00000
  Ti3 Ti 0.14976 0.14976 0.50158 1.00000
  Tl1 Tl 0.00121 0.00121 0.00103 1.00000
  V1 V 0.85192 0.85192 0.49791 1.00000
  V2 V 0.49643 0.49643 0.49896 1.00000
  Se1 Se 0.58492 0.58492 0.67928 1.00000
  Se2 Se 0.41252 0.41252 0.32278 1.00000
  Se3 Se 0.26066 0.26066 0.65673 1.00000
  Se4 Se 0.74247 0.74247 0.34261 1.00000
  Se5 Se 0.66042 0.66042 0.00127 1.00000
  Se6 Se 0.33998 0.33998 0.99872 1.00000
  Se7 Se 0.92969 0.92969 0.67618 1.00000
  Se8 Se 0.06978 0.06978 0.32277 1.00000
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