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Li3Tl2OsF12

Alexandria ALEX

Alex-ID: agm004497724 · Space group: R-3m (#166)

Basic Information

Formula
Li3Tl2OsF12
Alex-ID
agm004497724
Elements
4
Sites
18
Space group
R-3m (#166)
Crystal system
trigonal
Volume
283.63
ų
Cell a
8.3532
Å
Cell b
8.3532
Å
Cell c
8.3532
Å
α angle
46.86
°
β angle
46.86
°
γ angle
46.86
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Li3Tl2OsF12
Li
3.00 · 16.7%
Tl
2.00 · 11.1%
Os
1.00 · 5.6%
F
12.00 · 66.7%

Energy & Stability

Energy above hull
0.2287
eV/atom
Formation energy
-2.3072
eV/atom
Corrected total energy
-80.2794
eV
Raw total energy
-80.2794
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
7.9918
Total magnetisation
4.4100
μB

Additional Information

Prototype ID

AB2C3D12_104_spg166

Decomposition

LiTlF4 TlOsF6 LiF

Computed at

2022-06-20 05:24:58.573834

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: agm004497724).

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 agm004497724
data_agm004497724
_cell_length_a     8.35318
_cell_length_b     8.35318
_cell_length_c     8.35318
_cell_angle_alpha  46.86442
_cell_angle_beta   46.86442
_cell_angle_gamma  46.86442
_cell_volume       283.63409
_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
  Li1 Li 0.50000 0.00000 0.00000 1.00000
  Li2 Li 0.00000 0.50000 0.00000 1.00000
  Li3 Li 0.00000 0.00000 0.50000 1.00000
  Tl1 Tl 0.57487 0.57487 0.57487 1.00000
  Tl2 Tl 0.42513 0.42513 0.42513 1.00000
  Os1 Os 0.00000 0.00000 0.00000 1.00000
  F1 F 0.35050 0.35050 0.90392 1.00000
  F2 F 0.91462 0.91462 0.31973 1.00000
  F3 F 0.31973 0.91462 0.91462 1.00000
  F4 F 0.90392 0.35050 0.35050 1.00000
  F5 F 0.91462 0.31973 0.91462 1.00000
  F6 F 0.35050 0.90392 0.35050 1.00000
  F7 F 0.64950 0.64950 0.09608 1.00000
  F8 F 0.08538 0.08538 0.68027 1.00000
  F9 F 0.68027 0.08538 0.08538 1.00000
  F10 F 0.09608 0.64950 0.64950 1.00000
  F11 F 0.08538 0.68027 0.08538 1.00000
  F12 F 0.64950 0.09608 0.64950 1.00000
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