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Cs2RbTl5Cd2

Alexandria ALEX

Alex-ID: agm005136381 · Space group: P4/mbm (#127)

Basic Information

Formula
Cs2RbTl5Cd2
Alex-ID
agm005136381
Elements
4
Sites
20
Space group
P4/mbm (#127)
Crystal system
tetragonal
Volume
797.55
ų
Cell a
4.5835
Å
Cell b
13.1911
Å
Cell c
13.1911
Å
α angle
90.00
°
β angle
90.00
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Cs2RbTl5Cd2
Cs
4.00 · 20.0%
Rb
2.00 · 10.0%
Tl
10.00 · 50.0%
Cd
4.00 · 20.0%

Energy & Stability

Energy above hull
0.0916
eV/atom
Formation energy
-0.0294
eV/atom
Corrected total energy
-33.3054
eV
Raw total energy
-33.3054
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
16.7169
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB2C2D5_48_spg127

Decomposition

Rb3Cd16 Cs3Cd8 Rb8Tl11 Cs5Tl11Cd2

Computed at

2022-07-15 02:50:13.574788

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: agm005136381).

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 agm005136381
data_agm005136381
_cell_length_a     4.58351
_cell_length_b     13.19107
_cell_length_c     13.19107
_cell_angle_alpha  90.00000
_cell_angle_beta   90.00000
_cell_angle_gamma  90.00000
_cell_volume       797.55018
_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 0.00000 0.68182 0.18182 1.00000
  Cs2 Cs 0.00000 0.31818 0.81818 1.00000
  Cs3 Cs 0.00000 0.18182 0.31818 1.00000
  Cs4 Cs 0.00000 0.81818 0.68182 1.00000
  Rb1 Rb 0.00000 0.00000 0.00000 1.00000
  Rb2 Rb 0.00000 0.50000 0.50000 1.00000
  Tl1 Tl 0.50000 0.23227 0.06317 1.00000
  Tl2 Tl 0.50000 0.76773 0.93683 1.00000
  Tl3 Tl 0.50000 0.06317 0.76773 1.00000
  Tl4 Tl 0.50000 0.73227 0.43683 1.00000
  Tl5 Tl 0.50000 0.93683 0.23227 1.00000
  Tl6 Tl 0.50000 0.26773 0.56317 1.00000
  Tl7 Tl 0.50000 0.56317 0.73227 1.00000
  Tl8 Tl 0.50000 0.43683 0.26773 1.00000
  Tl9 Tl 0.50000 0.50000 0.00000 1.00000
  Tl10 Tl 0.50000 0.00000 0.50000 1.00000
  Cd1 Cd 0.00000 0.11506 0.61506 1.00000
  Cd2 Cd 0.00000 0.88494 0.38494 1.00000
  Cd3 Cd 0.00000 0.61506 0.88494 1.00000
  Cd4 Cd 0.00000 0.38494 0.11506 1.00000
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