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Tl2CoOs

Alexandria ALEX

Alex-ID: agm002818645 · Space group: I-42d (#122)

Basic Information

Formula
Tl2CoOs
Alex-ID
agm002818645
Elements
3
Sites
8
Space group
I-42d (#122)
Crystal system
tetragonal
Volume
161.65
ų
Cell a
4.1038
Å
Cell b
4.1038
Å
Cell c
10.0278
Å
α angle
78.19
°
β angle
78.19
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Tl2CoOs
Co
2.00 · 25.0%
Tl
4.00 · 50.0%
Os
2.00 · 25.0%

Energy & Stability

Energy above hull
1.2477
eV/atom
Formation energy
1.2477
eV/atom
Corrected total energy
-36.1904
eV
Raw total energy
-36.1904
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0011
eV
DOS at Fermi level
13.1164
Total magnetisation
5.6999
μB

Additional Information

Prototype ID

ABC2_234_spg122

Decomposition

Tl Co Os

Computed at

2016-12-16 23:37:28

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: agm002818645).

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 agm002818645
data_agm002818645
_cell_length_a     4.10376
_cell_length_b     4.10376
_cell_length_c     10.02777
_cell_angle_alpha  78.19276
_cell_angle_beta   78.19276
_cell_angle_gamma  90.00000
_cell_volume       161.65057
_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 0.62324 0.12500 0.25000 1.00000
  Tl2 Tl 0.12676 0.62500 0.25000 1.00000
  Tl3 Tl 0.37500 0.37676 0.75000 1.00000
  Tl4 Tl 0.87500 0.87324 0.75000 1.00000
  Os1 Os 0.00000 0.00000 0.00000 1.00000
  Os2 Os 0.75000 0.25000 0.50000 1.00000
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