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RbTl2HCl4

Alexandria ALEX

Alex-ID: agm004850893 · Space group: Fmm2 (#42)

Basic Information

Formula
RbTl2HCl4
Alex-ID
agm004850893
Elements
4
Sites
8
Space group
Fmm2 (#42)
Crystal system
orthorhombic
Volume
281.13
ų
Cell a
6.3819
Å
Cell b
6.3819
Å
Cell c
8.3252
Å
α angle
113.89
°
β angle
113.89
°
γ angle
86.72
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
RbTl2HCl4
Rb
1.00 · 12.5%
Tl
2.00 · 25.0%
H
1.00 · 12.5%
Cl
4.00 · 50.0%

Energy & Stability

Energy above hull
0.0370
eV/atom
Formation energy
-1.4137
eV/atom
Corrected total energy
-25.2650
eV
Raw total energy
-25.2650
eV

Electronic Structure

Indirect band gap
3.2295
eV
Direct band gap
3.2365
eV
DOS at Fermi level
0.0000
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

ABC2D4_400_spg23

Decomposition

RbTl3Cl4 RbH2Cl3 TlCl

Computed at

2022-07-14 08:53:26.597113

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: agm004850893).

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 agm004850893
data_agm004850893
_cell_length_a     6.38188
_cell_length_b     6.38188
_cell_length_c     8.32518
_cell_angle_alpha  113.89088
_cell_angle_beta   113.89089
_cell_angle_gamma  86.72234
_cell_volume       281.13116
_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 0.93165 0.93165 0.00001 1.00000
  Tl1 Tl 0.20587 0.70575 0.49988 1.00000
  Tl2 Tl 0.70575 0.20587 0.49988 1.00000
  H1 H 0.26259 0.26259 0.00007 1.00000
  Cl1 Cl 0.07048 0.42648 0.00005 1.00000
  Cl2 Cl 0.42648 0.07048 0.00005 1.00000
  Cl3 Cl 0.17951 0.17951 0.46453 1.00000
  Cl4 Cl 0.71501 0.71501 0.53553 1.00000
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