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Ta2Ti(TlSe3)2

Alexandria ALEX

Alex-ID: agm004580241 · Space group: C2/m (#12)

Alexandria Database API

Basic Information

Formula
Ta2Ti(TlSe3)2
Alex-ID
agm004580241
Elements
4
Sites
11
Space group
C2/m (#12)
Crystal system
monoclinic
Volume
283.33
ų
Cell a
6.2812
Å
Cell b
6.2812
Å
Cell c
8.4883
Å
α angle
95.85
°
β angle
95.85
°
γ angle
120.20
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Ta2Ti(TlSe3)2
Ta
2.00 · 18.2%
Ti
1.00 · 9.1%
Tl
2.00 · 18.2%
Se
6.00 · 54.5%

Energy & Stability

Energy above hull
0.0801
eV/atom
Formation energy
-0.7313
eV/atom
Corrected total energy
-65.3206
eV
Raw total energy
-65.3206
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0397
eV
DOS at Fermi level
5.2031
Total magnetisation
0.0014
μB

Additional Information

Prototype ID

AB2C2D6_25_spg12

Decomposition

Ta4TiSe8 Ti(TlSe)4

Computed at

2022-06-25 03:59:20.953010

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: agm004580241).

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 agm004580241
data_agm004580241
_cell_length_a     6.28117
_cell_length_b     6.28117
_cell_length_c     8.48826
_cell_angle_alpha  95.85269
_cell_angle_beta   95.85269
_cell_angle_gamma  120.19568
_cell_volume       283.32780
_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
  Ta1 Ta 0.36506 0.63494 0.50000 1.00000
  Ta2 Ta 0.63494 0.36506 0.50000 1.00000
  Ti1 Ti 0.00000 0.00000 0.50000 1.00000
  Tl1 Tl 0.81921 0.18079 0.00000 1.00000
  Tl2 Tl 0.18079 0.81921 0.00000 1.00000
  Se1 Se 0.74444 0.74444 0.71200 1.00000
  Se2 Se 0.04303 0.38664 0.67807 1.00000
  Se3 Se 0.25556 0.25556 0.28800 1.00000
  Se4 Se 0.38664 0.04303 0.67807 1.00000
  Se5 Se 0.95697 0.61336 0.32193 1.00000
  Se6 Se 0.61336 0.95697 0.32193 1.00000
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