Navigation

HEAS Data Platform · Materials Science Database

Cs3(Rb2Tl)2

Alexandria ALEX

Alex-ID: agm005663676 · Space group: C2/c (#15)

Basic Information

Formula
Cs3(Rb2Tl)2
Alex-ID
agm005663676
Elements
3
Sites
18
Space group
C2/c (#15)
Crystal system
monoclinic
Volume
1,360.12
ų
Cell a
10.5785
Å
Cell b
14.0940
Å
Cell c
11.8290
Å
α angle
53.44
°
β angle
77.03
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Cs3(Rb2Tl)2
Cs
6.00 · 33.3%
Rb
8.00 · 44.4%
Tl
4.00 · 22.2%

Energy & Stability

Energy above hull
0.0293
eV/atom
Formation energy
-0.0199
eV/atom
Corrected total energy
-22.7024
eV
Raw total energy
-22.7024
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0004
eV
DOS at Fermi level
15.2152
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

A2B3C4_810_spg15

Decomposition

Cs Rb CsTl

Computed at

2023-06-28 04:01:29.475897

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: agm005663676).

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 agm005663676
data_agm005663676
_cell_length_a     10.57846
_cell_length_b     14.09405
_cell_length_c     11.82899
_cell_angle_alpha  53.43503
_cell_angle_beta   77.03395
_cell_angle_gamma  89.99987
_cell_volume       1360.11545
_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 0.79985 0.77048 0.26357 1.00000
  Cs2 Cs 0.70016 0.03405 0.73642 1.00000
  Cs3 Cs 0.20015 0.22952 0.73643 1.00000
  Cs4 Cs 0.29984 0.96595 0.26358 1.00000
  Cs5 Cs 0.25000 0.41733 1.00000 1.00000
  Cs6 Cs 0.75000 0.58267 0.00000 1.00000
  Rb1 Rb 0.35297 0.64911 0.20120 1.00000
  Rb2 Rb 0.14703 0.85031 0.79880 1.00000
  Rb3 Rb 0.64703 0.35089 0.79880 1.00000
  Rb4 Rb 0.85297 0.14969 0.20120 1.00000
  Rb5 Rb 0.05123 0.60111 0.62140 1.00000
  Rb6 Rb 0.44877 0.22250 0.37860 1.00000
  Rb7 Rb 0.94877 0.39889 0.37860 1.00000
  Rb8 Rb 0.55123 0.77750 0.62140 1.00000
  Tl1 Tl 0.42056 0.56202 0.55416 1.00000
  Tl2 Tl 0.07944 0.11618 0.44584 1.00000
  Tl3 Tl 0.57944 0.43798 0.44584 1.00000
  Tl4 Tl 0.92056 0.88382 0.55416 1.00000
Get direct link