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Tl3(FeSe2)2

Alexandria ALEX

Alex-ID: agm005643658 · Space group: C2/m (#12)

Basic Information

Formula
Tl3(FeSe2)2
Alex-ID
agm005643658
Elements
3
Sites
9
Space group
C2/m (#12)
Crystal system
monoclinic
Volume
247.54
ų
Cell a
4.0179
Å
Cell b
7.9892
Å
Cell c
8.6224
Å
α angle
69.40
°
β angle
76.53
°
γ angle
75.44
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Tl3(FeSe2)2
Tl
3.00 · 33.3%
Fe
2.00 · 22.2%
Se
4.00 · 44.4%

Energy & Stability

Energy above hull
0.0623
eV/atom
Formation energy
-0.2745
eV/atom
Corrected total energy
-40.4572
eV
Raw total energy
-40.4572
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0009
eV
DOS at Fermi level
4.4089
Total magnetisation
7.4491
μB

Additional Information

Prototype ID

A2B3C4_512_spg12

Decomposition

Tl(FeSe)3 FeSe2 Tl2Se

Computed at

2023-06-27 00:15:01.522071

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: agm005643658).

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 agm005643658
data_agm005643658
_cell_length_a     4.01794
_cell_length_b     7.98925
_cell_length_c     8.62242
_cell_angle_alpha  69.39616
_cell_angle_beta   76.52659
_cell_angle_gamma  75.43610
_cell_volume       247.54354
_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
  Tl1 Tl 0.36425 0.53048 0.74102 1.00000
  Tl2 Tl 0.00000 0.00000 0.00000 1.00000
  Tl3 Tl 0.63575 0.46952 0.25898 1.00000
  Fe1 Fe 0.30022 0.00829 0.39127 1.00000
  Fe2 Fe 0.69978 0.99171 0.60873 1.00000
  Se1 Se 0.31434 0.24217 0.12915 1.00000
  Se2 Se 0.68566 0.75783 0.87085 1.00000
  Se3 Se 0.11264 0.18383 0.59089 1.00000
  Se4 Se 0.88736 0.81617 0.40911 1.00000
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