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Tl2Co5Si2

Alexandria ALEX

Alex-ID: agm009492000 · Space group: P4/mmm (#123)

Alexandria Database API

Basic Information

Formula
Tl2Co5Si2
Alex-ID
agm009492000
Elements
3
Sites
9
Space group
P4/mmm (#123)
Crystal system
tetragonal
Volume
128.86
ų
Cell a
4.0943
Å
Cell b
4.0943
Å
Cell c
7.6873
Å
α angle
90.00
°
β angle
90.00
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Tl2Co5Si2
Tl
2.00 · 22.2%
Co
5.00 · 55.6%
Si
2.00 · 22.2%

Energy & Stability

Energy above hull
0.5221
eV/atom
Formation energy
0.2267
eV/atom
Corrected total energy
-49.1569
eV
Raw total energy
-49.1569
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
11.6645
Total magnetisation
3.7125
μB

Additional Information

Prototype ID

A2B2C5_162_spg123

Decomposition

Co2Si Tl Co

Computed at

2024-06-01 16:02:38.929067

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: agm009492000).

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 agm009492000
data_agm009492000
_cell_length_a     4.09431
_cell_length_b     4.09431
_cell_length_c     7.68726
_cell_angle_alpha  90.00000
_cell_angle_beta   90.00000
_cell_angle_gamma  90.00000
_cell_volume       128.86437
_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 0.00000 0.00000 0.50000 1.00000
  Co1 Co 0.50000 0.00000 0.28198 1.00000
  Co2 Co 0.50000 0.00000 0.71802 1.00000
  Co3 Co 0.50000 0.50000 0.50000 1.00000
  Co4 Co 0.00000 0.50000 0.28198 1.00000
  Co5 Co 0.00000 0.50000 0.71802 1.00000
  Si1 Si 0.50000 0.50000 0.15422 1.00000
  Si2 Si 0.50000 0.50000 0.84578 1.00000
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