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Tl2Os3

Alexandria ALEX

Alex-ID: agm005508138 · Space group: Fdd2 (#43)

Basic Information

Formula
Tl2Os3
Alex-ID
agm005508138
Elements
2
Sites
10
Space group
Fdd2 (#43)
Crystal system
orthorhombic
Volume
191.24
ų
Cell a
8.7351
Å
Cell b
7.8149
Å
Cell c
5.4995
Å
α angle
79.94
°
β angle
61.75
°
γ angle
38.31
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Tl2Os3
Tl
4.00 · 40.0%
Os
6.00 · 60.0%

Energy & Stability

Energy above hull
1.0013
eV/atom
Formation energy
1.0013
eV/atom
Corrected total energy
-66.8305
eV
Raw total energy
-66.8305
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0652
eV
DOS at Fermi level
8.7762
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

A2B3_55_spg43

Decomposition

Os Tl

Computed at

2023-03-20 12:41:04.088801

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: agm005508138).

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 agm005508138
data_agm005508138
_cell_length_a     8.73511
_cell_length_b     7.81486
_cell_length_c     5.49946
_cell_angle_alpha  79.94038
_cell_angle_beta   61.75060
_cell_angle_gamma  38.30902
_cell_volume       191.23652
_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 0.27105 0.82437 0.39152 1.00000
  Tl2 Tl 0.51306 0.39152 0.82437 1.00000
  Tl3 Tl 0.42563 0.97895 0.73694 1.00000
  Tl4 Tl 0.85848 0.73694 0.97895 1.00000
  Os1 Os 0.84045 0.40383 0.32691 1.00000
  Os2 Os 0.42881 0.32691 0.40383 1.00000
  Os3 Os 0.84617 0.40955 0.82119 1.00000
  Os4 Os 0.92309 0.82119 0.40955 1.00000
  Os5 Os 0.94663 0.05337 0.05337 1.00000
  Os6 Os 0.19663 0.30337 0.30337 1.00000
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