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Tl2Fe3Se4

Alexandria ALEX

Alex-ID: agm005503080 · Space group: C222 (#21)

Basic Information

Formula
Tl2Fe3Se4
Alex-ID
agm005503080
Elements
3
Sites
9
Space group
C222 (#21)
Crystal system
orthorhombic
Volume
207.45
ų
Cell a
7.3664
Å
Cell b
7.3664
Å
Cell c
5.5093
Å
α angle
90.00
°
β angle
90.00
°
γ angle
136.06
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Tl2Fe3Se4
Tl
2.00 · 22.2%
Fe
3.00 · 33.3%
Se
4.00 · 44.4%

Energy & Stability

Energy above hull
0.0377
eV/atom
Formation energy
-0.2727
eV/atom
Corrected total energy
-46.5376
eV
Raw total energy
-46.5376
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0047
eV
DOS at Fermi level
4.6307
Total magnetisation
2.2277
μB

Additional Information

Prototype ID

A2B3C4_1_spg21

Decomposition

Tl(FeSe)3 FeSe2 Tl2Se

Computed at

2023-03-19 13:06:52.851395

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: agm005503080).

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 agm005503080
data_agm005503080
_cell_length_a     7.36642
_cell_length_b     7.36642
_cell_length_c     5.50931
_cell_angle_alpha  90.00000
_cell_angle_beta   90.00000
_cell_angle_gamma  136.05863
_cell_volume       207.45337
_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 0.50000 0.00000 0.26116 1.00000
  Tl2 Tl 0.00000 0.50000 0.73884 1.00000
  Fe1 Fe 0.50000 0.50000 0.50000 1.00000
  Fe2 Fe 0.50000 0.50000 0.00000 1.00000
  Fe3 Fe 0.00000 0.00000 0.50000 1.00000
  Se1 Se 0.34905 0.15185 0.75022 1.00000
  Se2 Se 0.84815 0.65095 0.24978 1.00000
  Se3 Se 0.15185 0.34905 0.24978 1.00000
  Se4 Se 0.65095 0.84815 0.75022 1.00000
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