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LiTl6C2(O3F)2

Alexandria ALEX

Alex-ID: agm005231930 · Space group: P1 (#1)

Basic Information

Formula
LiTl6C2(O3F)2
Alex-ID
agm005231930
Elements
5
Sites
17
Space group
P1 (#1)
Crystal system
triclinic
Volume
361.26
ų
Cell a
5.9010
Å
Cell b
7.4965
Å
Cell c
8.7277
Å
α angle
69.38
°
β angle
89.44
°
γ angle
88.66
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
LiTl6C2(O3F)2
Li
1.00 · 5.9%
Tl
6.00 · 35.3%
C
2.00 · 11.8%
O
6.00 · 35.3%
F
2.00 · 11.8%

Energy & Stability

Energy above hull
0.0706
eV/atom
Formation energy
-1.5937
eV/atom
Corrected total energy
-94.2419
eV
Raw total energy
-90.0281
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
1.0065
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB2C2D6E6_12_spg1

Decomposition

Tl2CO3 TlF LiF Tl

Computed at

2023-05-07 17:47:35.410476

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: agm005231930).

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 agm005231930
data_agm005231930
_cell_length_a     5.90097
_cell_length_b     7.49652
_cell_length_c     8.72768
_cell_angle_alpha  69.38354
_cell_angle_beta   89.43577
_cell_angle_gamma  88.66124
_cell_volume       361.25975
_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 0.84175 0.58419 0.66197 1.00000
  Tl1 Tl 0.28462 0.80839 0.48361 1.00000
  Tl2 Tl 0.72140 0.90628 0.08690 1.00000
  Tl3 Tl 0.77042 0.25567 0.47172 1.00000
  Tl4 Tl 0.27676 0.19974 0.77761 1.00000
  Tl5 Tl 0.16497 0.58369 0.13221 1.00000
  Tl6 Tl 0.64471 0.38663 0.03012 1.00000
  C1 C 0.14784 0.15477 0.16887 1.00000
  C2 C 0.87351 0.85628 0.73667 1.00000
  O1 O 0.13197 0.29473 0.02637 1.00000
  O2 O 0.13649 0.97878 0.17621 1.00000
  O3 O 0.17464 0.19577 0.30013 1.00000
  O4 O 0.92755 0.68895 0.83985 1.00000
  O5 O 0.83389 0.00239 0.78147 1.00000
  O6 O 0.85962 0.87705 0.58115 1.00000
  F1 F 0.04664 0.46738 0.56470 1.00000
  F2 F 0.56946 0.46765 0.73042 1.00000
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