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CsRbTl

Alexandria ALEX

Alex-ID: agm017178696 · Space group: C2/m (#12)

Basic Information

Formula
CsRbTl
Alex-ID
agm017178696
Elements
3
Sites
6
Space group
C2/m (#12)
Crystal system
monoclinic
Volume
408.48
ų
Cell a
10.1193
Å
Cell b
10.1193
Å
Cell c
7.7793
Å
α angle
78.87
°
β angle
101.13
°
γ angle
148.44
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
CsRbTl
Cs
2.00 · 33.3%
Rb
2.00 · 33.3%
Tl
2.00 · 33.3%

Energy & Stability

Energy above hull
0.0243
eV/atom
Formation energy
-0.0495
eV/atom
Corrected total energy
-8.6777
eV
Raw total energy
-8.6777
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0352
eV
DOS at Fermi level
5.2501
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

ABC_594_spg71

Decomposition

Rb CsTl

Computed at

2025-04-14 12:51:50

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: agm017178696).

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 agm017178696
data_agm017178696
_cell_length_a     10.11927
_cell_length_b     10.11927
_cell_length_c     7.77929
_cell_angle_alpha  78.87018
_cell_angle_beta   101.12982
_cell_angle_gamma  148.43769
_cell_volume       408.48406
_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 0.84406 0.15594 0.65670 1.00000
  Cs2 Cs 0.15594 0.84406 0.34330 1.00000
  Rb1 Rb 0.41580 0.58420 0.20276 1.00000
  Rb2 Rb 0.58420 0.41580 0.79724 1.00000
  Tl1 Tl 0.23650 0.76350 0.90287 1.00000
  Tl2 Tl 0.76350 0.23650 0.09713 1.00000
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