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Rb2TlIF4

Alexandria ALEX

Alex-ID: agm004869017 · Space group: C2/c (#15)

Alexandria Database API

Basic Information

Formula
Rb2TlIF4
Alex-ID
agm004869017
Elements
4
Sites
16
Space group
C2/c (#15)
Crystal system
monoclinic
Volume
430.68
ų
Cell a
8.5132
Å
Cell b
8.5132
Å
Cell c
7.8618
Å
α angle
111.33
°
β angle
111.33
°
γ angle
107.08
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Rb2TlIF4
Rb
4.00 · 25.0%
Tl
2.00 · 12.5%
I
2.00 · 12.5%
F
8.00 · 50.0%

Energy & Stability

Energy above hull
0.1192
eV/atom
Formation energy
-2.2126
eV/atom
Corrected total energy
-58.4694
eV
Raw total energy
-58.4694
eV

Electronic Structure

Indirect band gap
2.7051
eV
Direct band gap
2.7226
eV
DOS at Fermi level
0.0000
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

ABC2D4_472_spg15

Decomposition

TlI Rb3TlF6 I

Computed at

2022-07-14 08:43:08.616352

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: agm004869017).

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 agm004869017
data_agm004869017
_cell_length_a     8.51325
_cell_length_b     8.51325
_cell_length_c     7.86182
_cell_angle_alpha  111.33343
_cell_angle_beta   111.33355
_cell_angle_gamma  107.07859
_cell_volume       430.67824
_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 0.50000 0.00000 0.00000 1.00000
  Rb2 Rb 0.50000 0.00000 0.50000 1.00000
  Rb3 Rb 0.00000 0.00000 0.50000 1.00000
  Rb4 Rb 0.50000 0.50000 1.00000 1.00000
  Tl1 Tl 0.00000 0.50000 0.00001 1.00000
  Tl2 Tl 1.00000 0.50000 0.49999 1.00000
  I1 I 0.50000 0.50000 0.50000 1.00000
  I2 I 0.99999 0.00000 1.00000 1.00000
  F1 F 0.27802 0.67537 0.95843 1.00000
  F2 F 0.82463 0.22198 0.54157 1.00000
  F3 F 0.17537 0.77801 0.45843 1.00000
  F4 F 0.72199 0.32463 0.04158 1.00000
  F5 F 0.78870 0.87292 0.06398 1.00000
  F6 F 0.62708 0.71130 0.43602 1.00000
  F7 F 0.37292 0.28871 0.56398 1.00000
  F8 F 0.21130 0.12708 0.93602 1.00000
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