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Tl2Fe

Alexandria ALEX

Alex-ID: agm005472239 · Space group: C2/m (#12)

Basic Information

Formula
Tl2Fe
Alex-ID
agm005472239
Elements
2
Sites
6
Space group
C2/m (#12)
Crystal system
monoclinic
Volume
142.22
ų
Cell a
5.3743
Å
Cell b
5.3743
Å
Cell c
8.6124
Å
α angle
84.69
°
β angle
84.69
°
γ angle
35.06
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Tl2Fe
Tl
4.00 · 66.7%
Fe
2.00 · 33.3%

Energy & Stability

Energy above hull
0.4718
eV/atom
Formation energy
0.4718
eV/atom
Corrected total energy
-23.5596
eV
Raw total energy
-23.5596
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0042
eV
DOS at Fermi level
4.1916
Total magnetisation
4.9632
μB

Additional Information

Prototype ID

AB2_1740_spg2

Decomposition

Fe Tl

Computed at

2023-03-20 20:58:02.368910

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: agm005472239).

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 agm005472239
data_agm005472239
_cell_length_a     5.37427
_cell_length_b     5.37427
_cell_length_c     8.61242
_cell_angle_alpha  84.68781
_cell_angle_beta   84.68781
_cell_angle_gamma  35.06062
_cell_volume       142.21822
_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 0.83746 0.83746 0.85234 1.00000
  Tl2 Tl 0.16254 0.16254 0.14766 1.00000
  Tl3 Tl 0.87376 0.87376 0.39350 1.00000
  Tl4 Tl 0.12624 0.12624 0.60650 1.00000
  Fe1 Fe 0.43707 0.43707 0.11641 1.00000
  Fe2 Fe 0.56293 0.56293 0.88359 1.00000
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