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Tl2Os(BrF2)2

Alexandria ALEX

Alex-ID: agm030553402 · Space group: C2/m (#12)

Basic Information

Formula
Tl2Os(BrF2)2
Alex-ID
agm030553402
Elements
4
Sites
9
Space group
C2/m (#12)
Crystal system
monoclinic
Volume
231.19
ų
Cell a
6.5071
Å
Cell b
6.5090
Å
Cell c
7.1738
Å
α angle
62.21
°
β angle
62.08
°
γ angle
66.58
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Tl2Os(BrF2)2
Tl
2.00 · 22.2%
Os
1.00 · 11.1%
Br
2.00 · 22.2%
F
4.00 · 44.4%

Energy & Stability

Energy above hull
0.0182
eV/atom
Formation energy
-1.5734
eV/atom
Corrected total energy
-39.1511
eV
Raw total energy
-39.1511
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0026
eV
DOS at Fermi level
4.8839
Total magnetisation
2.0013
μB

Additional Information

Prototype ID

AB2C2D4_3_spg139

Decomposition

TlOsF6 Tl2OsBr6 TlBr Os

Computed at

2025-01-25 16:22:42

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: agm030553402).

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 agm030553402
data_agm030553402
_cell_length_a     6.50708
_cell_length_b     6.50896
_cell_length_c     7.17383
_cell_angle_alpha  62.20940
_cell_angle_beta   62.08410
_cell_angle_gamma  66.57551
_cell_volume       231.18924
_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 0.75274 0.25325 0.27348 1.00000
  Tl2 Tl 0.24726 0.74675 0.72652 1.00000
  Os1 Os 0.50000 0.00000 0.00000 1.00000
  Br1 Br 0.22240 0.72410 0.24264 1.00000
  Br2 Br 0.77760 0.27590 0.75736 1.00000
  F1 F 0.49790 0.99801 0.72661 1.00000
  F2 F 0.77593 0.72367 0.99964 1.00000
  F3 F 0.50210 0.00199 0.27339 1.00000
  F4 F 0.22407 0.27633 0.00036 1.00000
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