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RbSrTl2Cl5

Alexandria ALEX

Alex-ID: agm005178508 · Space group: Immm (#71)

Alexandria Database API

Basic Information

Formula
RbSrTl2Cl5
Alex-ID
agm005178508
Elements
4
Sites
9
Space group
Immm (#71)
Crystal system
orthorhombic
Volume
336.98
ų
Cell a
5.5400
Å
Cell b
7.7921
Å
Cell c
9.1537
Å
α angle
115.19
°
β angle
107.61
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
RbSrTl2Cl5
Rb
1.00 · 11.1%
Sr
1.00 · 11.1%
Tl
2.00 · 22.2%
Cl
5.00 · 55.6%

Energy & Stability

Energy above hull
0.0605
eV/atom
Formation energy
-1.9870
eV/atom
Corrected total energy
-31.5419
eV
Raw total energy
-31.5419
eV

Electronic Structure

Indirect band gap
4.0226
eV
Direct band gap
4.0226
eV
DOS at Fermi level
0.0000
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

ABC2D5_208_spg71

Decomposition

RbSr2Cl5 Rb2SrCl4 TlCl

Computed at

2023-01-19 23:46:24.720417

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: agm005178508).

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 agm005178508
data_agm005178508
_cell_length_a     5.53997
_cell_length_b     7.79209
_cell_length_c     9.15369
_cell_angle_alpha  115.19026
_cell_angle_beta   107.61434
_cell_angle_gamma  90.00000
_cell_volume       336.98127
_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 0.00000 0.50000 0.00000 1.00000
  Sr1 Sr 0.50000 0.00000 0.00000 1.00000
  Tl1 Tl 0.21476 0.21476 0.42953 1.00000
  Tl2 Tl 0.78524 0.78524 0.57047 1.00000
  Cl1 Cl 0.63285 0.87717 0.26569 1.00000
  Cl2 Cl 0.36715 0.12283 0.73431 1.00000
  Cl3 Cl 0.36715 0.61148 0.73431 1.00000
  Cl4 Cl 0.63285 0.38852 0.26569 1.00000
  Cl5 Cl 0.00000 0.00000 0.00000 1.00000
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