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Tl3Os5

Alexandria ALEX

Alex-ID: agm005490155 · Space group: Cmmm (#65)

Basic Information

Formula
Tl3Os5
Alex-ID
agm005490155
Elements
2
Sites
8
Space group
Cmmm (#65)
Crystal system
orthorhombic
Volume
139.07
ų
Cell a
5.9598
Å
Cell b
5.9598
Å
Cell c
3.9529
Å
α angle
90.00
°
β angle
90.00
°
γ angle
97.91
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Tl3Os5
Tl
3.00 · 37.5%
Os
5.00 · 62.5%

Energy & Stability

Energy above hull
1.2000
eV/atom
Formation energy
1.2000
eV/atom
Corrected total energy
-53.6474
eV
Raw total energy
-53.6474
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
6.7791
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

A3B5_210_spg65

Decomposition

Os Tl

Computed at

2023-03-19 02:59:04.777909

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: agm005490155).

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 agm005490155
data_agm005490155
_cell_length_a     5.95985
_cell_length_b     5.95985
_cell_length_c     3.95288
_cell_angle_alpha  90.00000
_cell_angle_beta   90.00000
_cell_angle_gamma  97.90823
_cell_volume       139.07006
_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 0.50000 0.50000 0.00000 1.00000
  Tl2 Tl 0.74723 0.25277 0.50000 1.00000
  Tl3 Tl 0.25277 0.74723 0.50000 1.00000
  Os1 Os 0.00000 0.00000 0.00000 1.00000
  Os2 Os 0.00000 0.50000 0.00000 1.00000
  Os3 Os 0.50000 0.00000 0.00000 1.00000
  Os4 Os 0.21796 0.21796 0.50000 1.00000
  Os5 Os 0.78204 0.78204 0.50000 1.00000
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