Navigation

HEAS Data Platform · Materials Science Database

Cs2Rb2Tl

Alexandria ALEX

Alex-ID: agm005508294 · Space group: P4/mbm (#127)

Basic Information

Formula
Cs2Rb2Tl
Alex-ID
agm005508294
Elements
3
Sites
10
Space group
P4/mbm (#127)
Crystal system
tetragonal
Volume
790.43
ų
Cell a
10.0102
Å
Cell b
10.0102
Å
Cell c
7.8882
Å
α angle
90.00
°
β angle
90.00
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Cs2Rb2Tl
Cs
4.00 · 40.0%
Rb
4.00 · 40.0%
Tl
2.00 · 20.0%

Energy & Stability

Energy above hull
0.1265
eV/atom
Formation energy
0.0822
eV/atom
Corrected total energy
-11.2066
eV
Raw total energy
-11.2066
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0190
eV
DOS at Fermi level
10.5179
Total magnetisation
0.8076
μB

Additional Information

Prototype ID

AB2C2_35_spg127

Decomposition

Cs Rb CsTl

Computed at

2023-03-20 12:32:59.960012

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: agm005508294).

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 agm005508294
data_agm005508294
_cell_length_a     10.01019
_cell_length_b     10.01019
_cell_length_c     7.88821
_cell_angle_alpha  90.00000
_cell_angle_beta   90.00000
_cell_angle_gamma  90.00000
_cell_volume       790.42969
_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 0.68641 0.18641 0.50000 1.00000
  Cs2 Cs 0.81359 0.68641 0.50000 1.00000
  Cs3 Cs 0.31359 0.81359 0.50000 1.00000
  Cs4 Cs 0.18641 0.31359 0.50000 1.00000
  Rb1 Rb 0.84179 0.34179 0.00000 1.00000
  Rb2 Rb 0.65821 0.84179 0.00000 1.00000
  Rb3 Rb 0.15821 0.65821 0.00000 1.00000
  Rb4 Rb 0.34179 0.15821 0.00000 1.00000
  Tl1 Tl 0.00000 0.00000 0.00000 1.00000
  Tl2 Tl 0.50000 0.50000 0.00000 1.00000
Get direct link