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Tl2Os3

Alexandria ALEX

Alex-ID: agm005409127 · Space group: R-3m (#166)

Basic Information

Formula
Tl2Os3
Alex-ID
agm005409127
Elements
2
Sites
5
Space group
R-3m (#166)
Crystal system
trigonal
Volume
103.68
ų
Cell a
10.1341
Å
Cell b
10.1341
Å
Cell c
10.1341
Å
α angle
19.72
°
β angle
19.72
°
γ angle
19.72
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Tl2Os3
Tl
2.00 · 40.0%
Os
3.00 · 60.0%

Energy & Stability

Energy above hull
1.2963
eV/atom
Formation energy
1.2963
eV/atom
Corrected total energy
-31.9405
eV
Raw total energy
-31.9405
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0037
eV
DOS at Fermi level
5.1864
Total magnetisation
-0.0001
μB

Additional Information

Prototype ID

A2B3_11_spg166

Decomposition

Os Tl

Computed at

2023-03-17 19:33:00.094010

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: agm005409127).

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 agm005409127
data_agm005409127
_cell_length_a     10.13412
_cell_length_b     10.13412
_cell_length_c     10.13412
_cell_angle_alpha  19.72464
_cell_angle_beta   19.72464
_cell_angle_gamma  19.72464
_cell_volume       103.68197
_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 0.40083 0.40083 0.40083 1.00000
  Tl2 Tl 0.59917 0.59917 0.59917 1.00000
  Os1 Os 0.00000 0.00000 0.00000 1.00000
  Os2 Os 0.81255 0.81255 0.81255 1.00000
  Os3 Os 0.18745 0.18745 0.18745 1.00000
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