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Rb3Tl2Cl3F2

Alexandria ALEX

Alex-ID: agm004487705 · Space group: I4/mmm (#139)

Basic Information

Formula
Rb3Tl2Cl3F2
Alex-ID
agm004487705
Elements
4
Sites
10
Space group
I4/mmm (#139)
Crystal system
tetragonal
Volume
366.06
ų
Cell a
4.6422
Å
Cell b
4.6422
Å
Cell c
17.3007
Å
α angle
97.71
°
β angle
97.71
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Rb3Tl2Cl3F2
Rb
3.00 · 30.0%
Tl
2.00 · 20.0%
Cl
3.00 · 30.0%
F
2.00 · 20.0%

Energy & Stability

Energy above hull
0.0315
eV/atom
Formation energy
-2.1057
eV/atom
Corrected total energy
-35.2948
eV
Raw total energy
-35.2948
eV

Electronic Structure

Indirect band gap
3.7919
eV
Direct band gap
3.8762
eV
DOS at Fermi level
0.0000
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

A2B2C3D3_0_spg139

Decomposition

Rb3TlCl4 Rb3TlF4 TlF

Computed at

2022-06-17 13:12:00.025792

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: agm004487705).

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 agm004487705
data_agm004487705
_cell_length_a     4.64220
_cell_length_b     4.64220
_cell_length_c     17.30068
_cell_angle_alpha  97.71019
_cell_angle_beta   97.71019
_cell_angle_gamma  90.00000
_cell_volume       366.05823
_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 0.59841 0.59841 0.19682 1.00000
  Rb2 Rb 0.40159 0.40159 0.80318 1.00000
  Rb3 Rb 0.00000 0.00000 0.00000 1.00000
  Tl1 Tl 0.78621 0.78621 0.57241 1.00000
  Tl2 Tl 0.21379 0.21379 0.42759 1.00000
  Cl1 Cl 0.90168 0.90168 0.80336 1.00000
  Cl2 Cl 0.50000 0.50000 0.00000 1.00000
  Cl3 Cl 0.09832 0.09832 0.19664 1.00000
  F1 F 0.75000 0.25000 0.50000 1.00000
  F2 F 0.25000 0.75000 0.50000 1.00000
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