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Tl4Fe

Alexandria ALEX

Alex-ID: agm005407883 · Space group: I4/mmm (#139)

Basic Information

Formula
Tl4Fe
Alex-ID
agm005407883
Elements
2
Sites
5
Space group
I4/mmm (#139)
Crystal system
tetragonal
Volume
151.51
ų
Cell a
9.0729
Å
Cell b
9.0729
Å
Cell c
9.0729
Å
α angle
153.21
°
β angle
153.21
°
γ angle
38.25
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Tl4Fe
Tl
4.00 · 80.0%
Fe
1.00 · 20.0%

Energy & Stability

Energy above hull
0.6869
eV/atom
Formation energy
0.6869
eV/atom
Corrected total energy
-14.4935
eV
Raw total energy
-14.4935
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
6.1036
Total magnetisation
3.1126
μB

Additional Information

Prototype ID

AB4_261_spg139

Decomposition

Fe Tl

Computed at

2023-03-17 15:47:08.706482

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: agm005407883).

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 agm005407883
data_agm005407883
_cell_length_a     9.07290
_cell_length_b     9.07290
_cell_length_c     9.07290
_cell_angle_alpha  153.20759
_cell_angle_beta   153.20759
_cell_angle_gamma  38.25240
_cell_volume       151.50559
_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 0.75000 0.25000 0.50000 1.00000
  Tl2 Tl 0.25000 0.75000 0.50000 1.00000
  Tl3 Tl 0.58671 0.58671 0.00000 1.00000
  Tl4 Tl 0.41329 0.41329 0.00000 1.00000
  Fe1 Fe 0.00000 0.00000 0.00000 1.00000
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