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TlOsF6

Alexandria ALEX

Alex-ID: agm070171602 · Space group: C2/c (#15)

Basic Information

Formula
TlOsF6
Alex-ID
agm070171602
Elements
3
Sites
16
Space group
C2/c (#15)
Crystal system
monoclinic
Volume
318.50
ų
Cell a
5.7114
Å
Cell b
5.7114
Å
Cell c
11.0931
Å
α angle
89.54
°
β angle
90.46
°
γ angle
61.68
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
TlOsF6
Tl
2.00 · 12.5%
Os
2.00 · 12.5%
F
12.00 · 75.0%

Energy & Stability

Energy above hull
0.0026
eV/atom
Formation energy
-2.2260
eV/atom
Corrected total energy
-79.8553
eV
Raw total energy
-79.8553
eV

Electronic Structure

Indirect band gap
1.2366
eV
Direct band gap
1.2366
eV
DOS at Fermi level
-0.0040
Total magnetisation
6.0000
μB

Additional Information

Prototype ID

ABC6_38_spg194

Decomposition

TlOsF6

Computed at

2024-12-26 13:48:38

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: agm070171602).

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 agm070171602
data_agm070171602
_cell_length_a     5.71136
_cell_length_b     5.71136
_cell_length_c     11.09312
_cell_angle_alpha  89.54032
_cell_angle_beta   90.45968
_cell_angle_gamma  61.67954
_cell_volume       318.50350
_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 0.33721 0.33721 0.25000 1.00000
  Tl2 Tl 0.66279 0.66279 0.75000 1.00000
  Os1 Os 0.00000 0.00000 0.50000 1.00000
  Os2 Os 0.00000 0.00000 0.00000 1.00000
  F1 F 0.95312 0.29453 0.39961 1.00000
  F2 F 0.04688 0.70547 0.60039 1.00000
  F3 F 0.74955 0.95375 0.40031 1.00000
  F4 F 0.76450 0.28274 0.10162 1.00000
  F5 F 0.25045 0.04625 0.59969 1.00000
  F6 F 0.23550 0.71726 0.89838 1.00000
  F7 F 0.28274 0.76450 0.39838 1.00000
  F8 F 0.29453 0.95312 0.10039 1.00000
  F9 F 0.71726 0.23550 0.60162 1.00000
  F10 F 0.70547 0.04688 0.89961 1.00000
  F11 F 0.95375 0.74955 0.09969 1.00000
  F12 F 0.04625 0.25045 0.90031 1.00000
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