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Cs3(Rb4Tl)2

Alexandria ALEX

Alex-ID: agm005644380 · Space group: P2/m (#10)

Basic Information

Formula
Cs3(Rb4Tl)2
Alex-ID
agm005644380
Elements
3
Sites
13
Space group
P2/m (#10)
Crystal system
monoclinic
Volume
1,030.81
ų
Cell a
6.2869
Å
Cell b
11.4088
Å
Cell c
15.3278
Å
α angle
69.65
°
β angle
90.00
°
γ angle
90.01
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Cs3(Rb4Tl)2
Cs
3.00 · 23.1%
Rb
8.00 · 61.5%
Tl
2.00 · 15.4%

Energy & Stability

Energy above hull
0.0349
eV/atom
Formation energy
0.0009
eV/atom
Corrected total energy
-15.0313
eV
Raw total energy
-15.0313
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
12.3517
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

A2B3C8_281_spg10

Decomposition

Cs Rb CsTl

Computed at

2023-06-16 08:34:27.617417

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: agm005644380).

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 agm005644380
data_agm005644380
_cell_length_a     6.28693
_cell_length_b     11.40878
_cell_length_c     15.32779
_cell_angle_alpha  69.65427
_cell_angle_beta   90.00314
_cell_angle_gamma  90.00796
_cell_volume       1030.81298
_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 0.50000 0.00000 0.00000 1.00000
  Cs2 Cs 0.00001 0.26419 0.10030 1.00000
  Cs3 Cs 0.99999 0.73581 0.89970 1.00000
  Rb1 Rb 1.00000 0.33986 0.43970 1.00000
  Rb2 Rb 0.00000 0.66014 0.56030 1.00000
  Rb3 Rb 0.00001 0.76334 0.25140 1.00000
  Rb4 Rb 0.99999 0.23666 0.74860 1.00000
  Rb5 Rb 0.49995 0.01590 0.64385 1.00000
  Rb6 Rb 0.50001 0.48696 0.80717 1.00000
  Rb7 Rb 0.49999 0.51304 0.19283 1.00000
  Rb8 Rb 0.50005 0.98410 0.35615 1.00000
  Tl1 Tl 0.50002 0.61317 0.41161 1.00000
  Tl2 Tl 0.49998 0.38683 0.58839 1.00000
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