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Tl2Co

Alexandria ALEX

Alex-ID: agm005462312 · Space group: Cmcm (#63)

Basic Information

Formula
Tl2Co
Alex-ID
agm005462312
Elements
2
Sites
6
Space group
Cmcm (#63)
Crystal system
orthorhombic
Volume
134.39
ų
Cell a
8.0165
Å
Cell b
8.0165
Å
Cell c
5.0443
Å
α angle
90.00
°
β angle
90.00
°
γ angle
155.51
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Tl2Co
Tl
4.00 · 66.7%
Co
2.00 · 33.3%

Energy & Stability

Energy above hull
0.5029
eV/atom
Formation energy
0.5029
eV/atom
Corrected total energy
-20.6951
eV
Raw total energy
-20.6951
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0272
eV
DOS at Fermi level
5.1125
Total magnetisation
2.0158
μB

Additional Information

Prototype ID

AB2_3_spg63

Decomposition

Co Tl

Computed at

2023-03-20 15:16:40.705360

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: agm005462312).

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 agm005462312
data_agm005462312
_cell_length_a     8.01650
_cell_length_b     8.01650
_cell_length_c     5.04431
_cell_angle_alpha  90.00000
_cell_angle_beta   90.00000
_cell_angle_gamma  155.50751
_cell_volume       134.39184
_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 0.15721 0.84279 0.75000 1.00000
  Tl2 Tl 0.43648 0.56352 0.75000 1.00000
  Tl3 Tl 0.56352 0.43648 0.25000 1.00000
  Tl4 Tl 0.84279 0.15721 0.25000 1.00000
  Co1 Co 0.79170 0.20830 0.75000 1.00000
  Co2 Co 0.20830 0.79170 0.25000 1.00000
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