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TiTl2Se3

Alexandria ALEX

Alex-ID: agm034857029 · Space group: Imm2 (#44)

Basic Information

Formula
TiTl2Se3
Alex-ID
agm034857029
Elements
3
Sites
6
Space group
Imm2 (#44)
Crystal system
orthorhombic
Volume
172.63
ų
Cell a
3.7060
Å
Cell b
6.4807
Å
Cell c
8.0847
Å
α angle
113.34
°
β angle
103.27
°
γ angle
89.97
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
TiTl2Se3
Ti
1.00 · 16.7%
Tl
2.00 · 33.3%
Se
3.00 · 50.0%

Energy & Stability

Energy above hull
0.0407
eV/atom
Formation energy
-0.7439
eV/atom
Corrected total energy
-27.5630
eV
Raw total energy
-27.5630
eV

Electronic Structure

Indirect band gap
0.5747
eV
Direct band gap
0.6309
eV
DOS at Fermi level
-0.0445
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB2C3_873_spg71

Decomposition

TiSe2 Ti(TlSe)4

Computed at

2025-04-14 14:17:52

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: agm034857029).

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 agm034857029
data_agm034857029
_cell_length_a     3.70595
_cell_length_b     6.48068
_cell_length_c     8.08469
_cell_angle_alpha  113.34369
_cell_angle_beta   103.26719
_cell_angle_gamma  89.96848
_cell_volume       172.62893
_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 0.49971 0.41382 0.49990 1.00000
  Tl1 Tl 0.82747 0.85057 0.15424 1.00000
  Tl2 Tl 0.17335 0.19338 0.84616 1.00000
  Se1 Se 0.88062 0.38028 0.26185 1.00000
  Se2 Se 0.11877 0.61470 0.73804 1.00000
  Se3 Se 0.50008 0.04724 0.49982 1.00000
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