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TlCoOs2

Alexandria ALEX

Alex-ID: agm002818638 · Space group: I-42d (#122)

Basic Information

Formula
TlCoOs2
Alex-ID
agm002818638
Elements
3
Sites
8
Space group
I-42d (#122)
Crystal system
tetragonal
Volume
135.08
ų
Cell a
7.4151
Å
Cell b
7.4151
Å
Cell c
5.7903
Å
α angle
50.19
°
β angle
50.19
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
TlCoOs2
Co
2.00 · 25.0%
Tl
2.00 · 25.0%
Os
4.00 · 50.0%

Energy & Stability

Energy above hull
1.1181
eV/atom
Formation energy
1.1181
eV/atom
Corrected total energy
-54.9546
eV
Raw total energy
-54.9546
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0078
eV
DOS at Fermi level
7.3154
Total magnetisation
0.1594
μB

Additional Information

Prototype ID

ABC2_185_spg122

Decomposition

Tl Co Os

Computed at

2016-12-29 06:56:45

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: agm002818638).

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 agm002818638
data_agm002818638
_cell_length_a     7.41512
_cell_length_b     7.41512
_cell_length_c     5.79030
_cell_angle_alpha  50.18545
_cell_angle_beta   50.18545
_cell_angle_gamma  90.00000
_cell_volume       135.08186
_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
  Co1 Co 0.50000 0.50000 0.00000 1.00000
  Co2 Co 0.25000 0.75000 0.50000 1.00000
  Tl1 Tl 0.00000 0.00000 0.00000 1.00000
  Tl2 Tl 0.75000 0.25000 0.50000 1.00000
  Os1 Os 0.56163 0.12500 0.25000 1.00000
  Os2 Os 0.18837 0.62500 0.25000 1.00000
  Os3 Os 0.37500 0.43837 0.75000 1.00000
  Os4 Os 0.87500 0.81163 0.75000 1.00000
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