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Tl3Fe

Alexandria ALEX

Alex-ID: agm005489671 · Space group: I4/mmm (#139)

Basic Information

Formula
Tl3Fe
Alex-ID
agm005489671
Elements
2
Sites
8
Space group
I4/mmm (#139)
Crystal system
tetragonal
Volume
206.17
ų
Cell a
10.8954
Å
Cell b
10.8954
Å
Cell c
10.8954
Å
α angle
156.46
°
β angle
156.46
°
γ angle
33.54
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Tl3Fe
Tl
6.00 · 75.0%
Fe
2.00 · 25.0%

Energy & Stability

Energy above hull
0.5597
eV/atom
Formation energy
0.5597
eV/atom
Corrected total energy
-26.6457
eV
Raw total energy
-26.6457
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0045
eV
DOS at Fermi level
6.6312
Total magnetisation
5.7652
μB

Additional Information

Prototype ID

AB3_974_spg139

Decomposition

Fe Tl

Computed at

2023-03-18 22:34:35.523209

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: agm005489671).

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 agm005489671
data_agm005489671
_cell_length_a     10.89537
_cell_length_b     10.89537
_cell_length_c     10.89537
_cell_angle_alpha  156.45676
_cell_angle_beta   156.45676
_cell_angle_gamma  33.53819
_cell_volume       206.16794
_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 0.00000 0.50000 0.50000 1.00000
  Tl2 Tl 0.50000 0.00000 0.50000 1.00000
  Tl3 Tl 0.75000 0.25000 0.50000 1.00000
  Tl4 Tl 0.25000 0.75000 0.50000 1.00000
  Tl5 Tl 0.87525 0.87525 0.00000 1.00000
  Tl6 Tl 0.12475 0.12475 0.00000 1.00000
  Fe1 Fe 0.59231 0.59231 0.00000 1.00000
  Fe2 Fe 0.40769 0.40769 0.00000 1.00000
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