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RbCeTlF6

Alexandria ALEX

Alex-ID: agm063384285 · Space group: P-31c (#163)

Basic Information

Formula
RbCeTlF6
Alex-ID
agm063384285
Elements
4
Sites
18
Space group
P-31c (#163)
Crystal system
trigonal
Volume
408.97
ų
Cell a
6.9352
Å
Cell b
6.9352
Å
Cell c
9.8187
Å
α angle
90.00
°
β angle
90.00
°
γ angle
120.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
RbCeTlF6
Rb
2.00 · 11.1%
Ce
2.00 · 11.1%
Tl
2.00 · 11.1%
F
12.00 · 66.7%

Energy & Stability

Energy above hull
0.0191
eV/atom
Formation energy
-3.4406
eV/atom
Corrected total energy
-97.5123
eV
Raw total energy
-97.5123
eV

Electronic Structure

Indirect band gap
2.0992
eV
Direct band gap
2.0992
eV
DOS at Fermi level
0.0000
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

ABCD6_10_spg163

Decomposition

RbCeF5 Rb2CeF6 CeTl3F7

Computed at

2024-11-09 19:21:23.080398

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: agm063384285).

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 agm063384285
data_agm063384285
_cell_length_a     6.93516
_cell_length_b     6.93516
_cell_length_c     9.81866
_cell_angle_alpha  90.00000
_cell_angle_beta   90.00000
_cell_angle_gamma  120.00000
_cell_volume       408.97356
_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
  Rb1 Rb 0.33333 0.66667 0.25000 1.00000
  Rb2 Rb 0.66667 0.33333 0.75000 1.00000
  Ce1 Ce 0.66667 0.33333 0.25000 1.00000
  Ce2 Ce 0.33333 0.66667 0.75000 1.00000
  Tl1 Tl 0.00000 0.00000 0.00000 1.00000
  Tl2 Tl 0.00000 0.00000 0.50000 1.00000
  F1 F 0.67321 0.60205 0.13073 1.00000
  F2 F 0.92884 0.32679 0.13073 1.00000
  F3 F 0.32679 0.92884 0.63073 1.00000
  F4 F 0.07116 0.67321 0.86927 1.00000
  F5 F 0.39795 0.32679 0.36927 1.00000
  F6 F 0.92884 0.60205 0.36927 1.00000
  F7 F 0.60205 0.92884 0.86927 1.00000
  F8 F 0.67321 0.07116 0.36927 1.00000
  F9 F 0.07116 0.39795 0.63073 1.00000
  F10 F 0.39795 0.07116 0.13073 1.00000
  F11 F 0.60205 0.67321 0.63073 1.00000
  F12 F 0.32679 0.39795 0.86927 1.00000
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