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TiTl3(CrSe3)2

Alexandria ALEX

Alex-ID: agm004623213 · Space group: C2/m (#12)

Basic Information

Formula
TiTl3(CrSe3)2
Alex-ID
agm004623213
Elements
4
Sites
12
Space group
C2/m (#12)
Crystal system
monoclinic
Volume
289.32
ų
Cell a
6.4195
Å
Cell b
6.4195
Å
Cell c
8.3942
Å
α angle
97.41
°
β angle
97.41
°
γ angle
120.04
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
TiTl3(CrSe3)2
Ti
1.00 · 8.3%
Tl
3.00 · 25.0%
Cr
2.00 · 16.7%
Se
6.00 · 50.0%

Energy & Stability

Energy above hull
0.0476
eV/atom
Formation energy
-0.5931
eV/atom
Corrected total energy
-62.3010
eV
Raw total energy
-62.3010
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0173
eV
DOS at Fermi level
3.3033
Total magnetisation
6.6545
μB

Additional Information

Prototype ID

AB2C3D6_221_spg12

Decomposition

Ti4TlSe8 Ti(TlSe)4 TlCr3Se5 Cr

Computed at

2022-06-30 14:17:46.612546

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: agm004623213).

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 agm004623213
data_agm004623213
_cell_length_a     6.41949
_cell_length_b     6.41949
_cell_length_c     8.39422
_cell_angle_alpha  97.40530
_cell_angle_beta   97.40530
_cell_angle_gamma  120.04175
_cell_volume       289.32083
_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 0.00000 1.00000
  Tl1 Tl 0.16674 0.83326 0.50000 1.00000
  Tl2 Tl 0.83326 0.16674 0.50000 1.00000
  Tl3 Tl 0.50000 0.50000 0.50000 1.00000
  Cr1 Cr 0.33351 0.66649 0.00000 1.00000
  Cr2 Cr 0.66649 0.33351 0.00000 1.00000
  Se1 Se 0.94073 0.60356 0.82382 1.00000
  Se2 Se 0.72253 0.72253 0.17568 1.00000
  Se3 Se 0.05927 0.39644 0.17618 1.00000
  Se4 Se 0.60356 0.94073 0.82382 1.00000
  Se5 Se 0.27747 0.27747 0.82432 1.00000
  Se6 Se 0.39644 0.05927 0.17618 1.00000
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