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Tl5Co4

Alexandria ALEX

Alex-ID: agm005504449 · Space group: I4/mmm (#139)

Basic Information

Formula
Tl5Co4
Alex-ID
agm005504449
Elements
2
Sites
9
Space group
I4/mmm (#139)
Crystal system
tetragonal
Volume
204.17
ų
Cell a
7.8310
Å
Cell b
7.8310
Å
Cell c
7.8310
Å
α angle
92.87
°
β angle
92.87
°
γ angle
154.14
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Tl5Co4
Tl
5.00 · 55.6%
Co
4.00 · 44.4%

Energy & Stability

Energy above hull
0.6152
eV/atom
Formation energy
0.6152
eV/atom
Corrected total energy
-34.7893
eV
Raw total energy
-34.7893
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
8.7925
Total magnetisation
7.4422
μB

Additional Information

Prototype ID

A4B5_12_spg139

Decomposition

Co Tl

Computed at

2023-03-19 12:47:17.903306

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: agm005504449).

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 agm005504449
data_agm005504449
_cell_length_a     7.83098
_cell_length_b     7.83098
_cell_length_c     7.83098
_cell_angle_alpha  92.87038
_cell_angle_beta   92.87038
_cell_angle_gamma  154.13795
_cell_volume       204.16623
_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 0.00000 0.00000 1.00000
  Tl2 Tl 0.33041 0.66959 0.00000 1.00000
  Tl3 Tl 0.66959 0.33041 0.00000 1.00000
  Tl4 Tl 0.66959 0.66959 0.33918 1.00000
  Tl5 Tl 0.33041 0.33041 0.66082 1.00000
  Co1 Co 0.39054 0.00000 0.39054 1.00000
  Co2 Co 0.60946 0.00000 0.60946 1.00000
  Co3 Co 0.00000 0.60946 0.60946 1.00000
  Co4 Co 0.00000 0.39054 0.39054 1.00000
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