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CsRb2TlF4

Alexandria ALEX

Alex-ID: agm004776571 · Space group: Cmcm (#63)

Basic Information

Formula
CsRb2TlF4
Alex-ID
agm004776571
Elements
4
Sites
16
Space group
Cmcm (#63)
Crystal system
orthorhombic
Volume
394.30
ų
Cell a
4.0644
Å
Cell b
7.9326
Å
Cell c
12.6515
Å
α angle
90.00
°
β angle
90.00
°
γ angle
104.84
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
CsRb2TlF4
Cs
2.00 · 12.5%
Rb
4.00 · 25.0%
Tl
2.00 · 12.5%
F
8.00 · 50.0%

Energy & Stability

Energy above hull
0.0556
eV/atom
Formation energy
-2.6069
eV/atom
Corrected total energy
-63.3912
eV
Raw total energy
-63.3912
eV

Electronic Structure

Indirect band gap
3.7344
eV
Direct band gap
3.7358
eV
DOS at Fermi level
0.0000
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

ABC2D4_436_spg63

Decomposition

Rb3TlF4 Cs3TlF4

Computed at

2022-07-14 08:43:08.312348

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: agm004776571).

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 agm004776571
data_agm004776571
_cell_length_a     4.06444
_cell_length_b     7.93265
_cell_length_c     12.65155
_cell_angle_alpha  90.00000
_cell_angle_beta   90.00000
_cell_angle_gamma  104.84376
_cell_volume       394.29506
_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
  Cs1 Cs 0.22530 0.45060 0.75000 1.00000
  Cs2 Cs 0.77470 0.54940 0.25000 1.00000
  Rb1 Rb 0.37507 0.75014 0.48685 1.00000
  Rb2 Rb 0.62493 0.24986 0.98685 1.00000
  Rb3 Rb 0.62493 0.24986 0.51315 1.00000
  Rb4 Rb 0.37507 0.75014 0.01315 1.00000
  Tl1 Tl 0.96049 0.92097 0.75000 1.00000
  Tl2 Tl 0.03951 0.07903 0.25000 1.00000
  F1 F 0.20232 0.40465 0.11016 1.00000
  F2 F 0.79768 0.59535 0.61016 1.00000
  F3 F 0.79768 0.59535 0.88984 1.00000
  F4 F 0.20232 0.40465 0.38984 1.00000
  F5 F 0.00000 0.00000 0.50000 1.00000
  F6 F 0.00000 0.00000 0.00000 1.00000
  F7 F 0.56765 0.13530 0.75000 1.00000
  F8 F 0.43235 0.86470 0.25000 1.00000
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