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LiCeTlF6

Alexandria ALEX

Alex-ID: agm005072012 · Space group: P312 (#149)

Alexandria Database API

Basic Information

Formula
LiCeTlF6
Alex-ID
agm005072012
Elements
4
Sites
9
Space group
P312 (#149)
Crystal system
trigonal
Volume
171.40
ų
Cell a
5.7175
Å
Cell b
5.7176
Å
Cell c
6.0565
Å
α angle
90.02
°
β angle
89.98
°
γ angle
59.97
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
LiCeTlF6
Li
1.00 · 11.1%
Ce
1.00 · 11.1%
Tl
1.00 · 11.1%
F
6.00 · 66.7%

Energy & Stability

Energy above hull
0.0258
eV/atom
Formation energy
-3.4424
eV/atom
Corrected total energy
-49.7186
eV
Raw total energy
-49.7186
eV

Electronic Structure

Indirect band gap
1.8969
eV
Direct band gap
1.9017
eV
DOS at Fermi level
0.0000
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

ABCD6_14_spg149

Decomposition

CeTl2F6 Li2CeF6

Computed at

2022-12-16 18:10:23.405238

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: agm005072012).

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 agm005072012
data_agm005072012
_cell_length_a     5.71746
_cell_length_b     5.71760
_cell_length_c     6.05652
_cell_angle_alpha  90.01843
_cell_angle_beta   89.98425
_cell_angle_gamma  59.96525
_cell_volume       171.40295
_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 0.33336 0.33339 0.49999 1.00000
  Ce1 Ce 0.66661 0.66664 0.49999 1.00000
  Tl1 Tl 0.99986 0.99991 0.99999 1.00000
  F1 F 0.00969 0.37081 0.30719 1.00000
  F2 F 0.37079 0.00972 0.69280 1.00000
  F3 F 0.61934 0.37113 0.69285 1.00000
  F4 F 0.00944 0.61960 0.69270 1.00000
  F5 F 0.37110 0.61937 0.30713 1.00000
  F6 F 0.61956 0.00947 0.30727 1.00000
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