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Tl5Os

Alexandria ALEX

Alex-ID: agm005449985 · Space group: Amm2 (#38)

Basic Information

Formula
Tl5Os
Alex-ID
agm005449985
Elements
2
Sites
6
Space group
Amm2 (#38)
Crystal system
orthorhombic
Volume
159.76
ų
Cell a
9.5518
Å
Cell b
9.5518
Å
Cell c
5.3042
Å
α angle
90.00
°
β angle
90.00
°
γ angle
160.72
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Tl5Os
Tl
5.00 · 83.3%
Os
1.00 · 16.7%

Energy & Stability

Energy above hull
0.5897
eV/atom
Formation energy
0.5897
eV/atom
Corrected total energy
-19.5230
eV
Raw total energy
-19.5230
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0093
eV
DOS at Fermi level
3.6786
Total magnetisation
0.8962
μB

Additional Information

Prototype ID

AB5_367_spg38

Decomposition

Os Tl

Computed at

2023-03-21 17:29:49.851909

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: agm005449985).

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 agm005449985
data_agm005449985
_cell_length_a     9.55179
_cell_length_b     9.55179
_cell_length_c     5.30415
_cell_angle_alpha  90.00000
_cell_angle_beta   90.00000
_cell_angle_gamma  160.72315
_cell_volume       159.76240
_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 0.36487 0.63513 0.00000 1.00000
  Tl2 Tl 0.64538 0.35462 0.00000 1.00000
  Tl3 Tl 0.45182 0.54818 0.50000 1.00000
  Tl4 Tl 0.76822 0.23178 0.50000 1.00000
  Tl5 Tl 0.09626 0.90374 0.50000 1.00000
  Os1 Os 0.00678 0.99322 0.00000 1.00000
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