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RbTl(IF4)2

Alexandria ALEX

Alex-ID: agm004875630 · Space group: C2/m (#12)

Basic Information

Formula
RbTl(IF4)2
Alex-ID
agm004875630
Elements
4
Sites
12
Space group
C2/m (#12)
Crystal system
monoclinic
Volume
266.77
ų
Cell a
6.2566
Å
Cell b
6.5274
Å
Cell c
9.7506
Å
α angle
49.77
°
β angle
71.29
°
γ angle
61.36
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
RbTl(IF4)2
Rb
1.00 · 8.3%
Tl
1.00 · 8.3%
I
2.00 · 16.7%
F
8.00 · 66.7%

Energy & Stability

Energy above hull
0.2509
eV/atom
Formation energy
-1.8428
eV/atom
Corrected total energy
-39.9121
eV
Raw total energy
-39.9121
eV

Electronic Structure

Indirect band gap
0.3990
eV
Direct band gap
0.4039
eV
DOS at Fermi level
0.2527
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

ABC2D8_547_spg65

Decomposition

RbIF4 TlIF4

Computed at

2022-12-23 02:43:38.742631

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: agm004875630).

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 agm004875630
data_agm004875630
_cell_length_a     6.25664
_cell_length_b     6.52743
_cell_length_c     9.75059
_cell_angle_alpha  49.76538
_cell_angle_beta   71.28664
_cell_angle_gamma  61.36310
_cell_volume       266.77298
_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 0.50000 0.50000 1.00000
  Tl1 Tl 0.00000 0.00000 0.00000 1.00000
  I1 I 0.29138 0.40645 0.01079 1.00000
  I2 I 0.70862 0.59355 0.98921 1.00000
  F1 F 0.73737 0.80100 0.72427 1.00000
  F2 F 0.71116 0.32019 0.25749 1.00000
  F3 F 0.26263 0.19900 0.27573 1.00000
  F4 F 0.28884 0.67981 0.74251 1.00000
  F5 F 0.73134 0.84943 0.19193 1.00000
  F6 F 0.26866 0.15057 0.80807 1.00000
  F7 F 0.22730 0.84943 0.19193 1.00000
  F8 F 0.77270 0.15057 0.80807 1.00000
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