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Cs4Rb2TlAs2

Alexandria ALEX

Alex-ID: agm004566136 · Space group: Immm (#71)

Alexandria Database API

Basic Information

Formula
Cs4Rb2TlAs2
Alex-ID
agm004566136
Elements
4
Sites
9
Space group
Immm (#71)
Crystal system
orthorhombic
Volume
482.17
ų
Cell a
5.4625
Å
Cell b
10.0263
Å
Cell c
10.0263
Å
α angle
68.29
°
β angle
74.31
°
γ angle
74.31
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Cs4Rb2TlAs2
Cs
4.00 · 44.4%
Rb
2.00 · 22.2%
Tl
1.00 · 11.1%
As
2.00 · 22.2%

Energy & Stability

Energy above hull
0.1056
eV/atom
Formation energy
-0.1547
eV/atom
Corrected total energy
-18.4182
eV
Raw total energy
-18.4182
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0015
eV
DOS at Fermi level
6.9025
Total magnetisation
1.0886
μB

Additional Information

Prototype ID

AB2C2D4_176_spg71

Decomposition

Cs2RbAs Rb8Tl11 Cs2TlAs

Computed at

2022-06-19 10:11:23.487410

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: agm004566136).

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 agm004566136
data_agm004566136
_cell_length_a     5.46250
_cell_length_b     10.02633
_cell_length_c     10.02633
_cell_angle_alpha  68.28813
_cell_angle_beta   74.31149
_cell_angle_gamma  74.31149
_cell_volume       482.17345
_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 0.14118 0.66176 0.05775 1.00000
  Cs2 Cs 0.85882 0.94225 0.33824 1.00000
  Cs3 Cs 0.85882 0.33824 0.94225 1.00000
  Cs4 Cs 0.14118 0.05775 0.66176 1.00000
  Rb1 Rb 0.35161 0.64666 0.64666 1.00000
  Rb2 Rb 0.64839 0.35334 0.35334 1.00000
  Tl1 Tl 0.50000 0.00000 0.00000 1.00000
  As1 As 0.29077 0.20930 0.20930 1.00000
  As2 As 0.70923 0.79070 0.79070 1.00000
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