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RbTlF5

Alexandria ALEX

Alex-ID: agm005728958 · Space group: C2/c (#15)

Basic Information

Formula
RbTlF5
Alex-ID
agm005728958
Elements
3
Sites
14
Space group
C2/c (#15)
Crystal system
monoclinic
Volume
241.83
ų
Cell a
4.6212
Å
Cell b
6.2651
Å
Cell c
8.6793
Å
α angle
89.14
°
β angle
74.56
°
γ angle
86.75
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
RbTlF5
Rb
2.00 · 14.3%
Tl
2.00 · 14.3%
F
10.00 · 71.4%

Energy & Stability

Energy above hull
0.1066
eV/atom
Formation energy
-2.1194
eV/atom
Corrected total energy
-50.5452
eV
Raw total energy
-50.5452
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0032
eV
DOS at Fermi level
17.4059
Total magnetisation
2.0636
μB

Additional Information

Prototype ID

ABC5_31_spg15

Decomposition

RbTlF4 RbTl2F7 RbF5

Computed at

2023-07-14 04:38:14.457317

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: agm005728958).

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 agm005728958
data_agm005728958
_cell_length_a     4.62122
_cell_length_b     6.26508
_cell_length_c     8.67929
_cell_angle_alpha  89.13531
_cell_angle_beta   74.56047
_cell_angle_gamma  86.75036
_cell_volume       241.82783
_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 0.32287 0.25000 0.35427 1.00000
  Rb2 Rb 0.67713 0.75000 0.64573 1.00000
  Tl1 Tl 0.06713 0.25000 0.86573 1.00000
  Tl2 Tl 0.93287 0.75000 0.13427 1.00000
  F1 F 0.19840 0.40302 0.06385 1.00000
  F2 F 0.18916 0.47474 0.66451 1.00000
  F3 F 0.39475 0.75000 0.21050 1.00000
  F4 F 0.14633 0.02526 0.66451 1.00000
  F5 F 0.26225 0.90302 0.93615 1.00000
  F6 F 0.73775 0.09698 0.06385 1.00000
  F7 F 0.85367 0.97474 0.33549 1.00000
  F8 F 0.60525 0.25000 0.78950 1.00000
  F9 F 0.81084 0.52526 0.33549 1.00000
  F10 F 0.80160 0.59698 0.93615 1.00000
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