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Rb5TlF5

Alexandria ALEX

Alex-ID: agm003672830 · Space group: C2/m (#12)

Basic Information

Formula
Rb5TlF5
Alex-ID
agm003672830
Elements
3
Sites
11
Space group
C2/m (#12)
Crystal system
monoclinic
Volume
295.54
ų
Cell a
5.7791
Å
Cell b
7.1455
Å
Cell c
8.2452
Å
α angle
106.75
°
β angle
90.00
°
γ angle
113.85
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Rb5TlF5
Rb
5.00 · 45.5%
Tl
1.00 · 9.1%
F
5.00 · 45.5%

Energy & Stability

Energy above hull
0.2267
eV/atom
Formation energy
-2.4026
eV/atom
Corrected total energy
-40.7351
eV
Raw total energy
-40.7351
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.3656
eV
DOS at Fermi level
2.0637
Total magnetisation
0.5424
μB

Additional Information

Prototype ID

AB5C5_41_spg12

Decomposition

Tl RbF

Computed at

2022-04-09 12:01:22.893823

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: agm003672830).

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 agm003672830
data_agm003672830
_cell_length_a     5.77907
_cell_length_b     7.14553
_cell_length_c     8.24520
_cell_angle_alpha  106.74796
_cell_angle_beta   90.00000
_cell_angle_gamma  113.85249
_cell_volume       295.54014
_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 0.67407 0.34815 0.32565 1.00000
  Rb2 Rb 0.67154 0.34308 0.84774 1.00000
  Rb3 Rb 0.00000 0.00000 0.50000 1.00000
  Rb4 Rb 0.32846 0.65692 0.15226 1.00000
  Rb5 Rb 0.32593 0.65185 0.67435 1.00000
  Tl1 Tl 0.00000 0.00000 0.00000 1.00000
  F1 F 0.83541 0.67082 0.16649 1.00000
  F2 F 0.83005 0.66010 0.66699 1.00000
  F3 F 0.50000 0.00000 0.00000 1.00000
  F4 F 0.16995 0.33990 0.33301 1.00000
  F5 F 0.16459 0.32918 0.83351 1.00000
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