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Tl5Fe

Alexandria ALEX

Alex-ID: agm005482415 · Space group: Cmmm (#65)

Basic Information

Formula
Tl5Fe
Alex-ID
agm005482415
Elements
2
Sites
6
Space group
Cmmm (#65)
Crystal system
orthorhombic
Volume
168.85
ų
Cell a
11.7392
Å
Cell b
11.7392
Å
Cell c
3.1588
Å
α angle
90.00
°
β angle
90.00
°
γ angle
157.18
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Tl5Fe
Tl
5.00 · 83.3%
Fe
1.00 · 16.7%

Energy & Stability

Energy above hull
0.2914
eV/atom
Formation energy
0.2914
eV/atom
Corrected total energy
-18.5458
eV
Raw total energy
-18.5458
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0224
eV
DOS at Fermi level
3.8980
Total magnetisation
2.3573
μB

Additional Information

Prototype ID

AB5_171_spg65

Decomposition

Fe Tl

Computed at

2023-03-20 21:03:34.924939

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: agm005482415).

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 agm005482415
data_agm005482415
_cell_length_a     11.73924
_cell_length_b     11.73924
_cell_length_c     3.15879
_cell_angle_alpha  90.00000
_cell_angle_beta   90.00000
_cell_angle_gamma  157.17784
_cell_volume       168.84552
_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 0.39158 0.60842 0.50000 1.00000
  Tl2 Tl 0.19745 0.80255 0.00000 1.00000
  Tl3 Tl 0.00000 0.00000 0.50000 1.00000
  Tl4 Tl 0.80255 0.19745 0.00000 1.00000
  Tl5 Tl 0.60842 0.39158 0.50000 1.00000
  Fe1 Fe 0.50000 0.50000 0.00000 1.00000
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