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RbTl11Cd

Alexandria ALEX

Alex-ID: agm005695743 · Space group: C2/m (#12)

Basic Information

Formula
RbTl11Cd
Alex-ID
agm005695743
Elements
3
Sites
13
Space group
C2/m (#12)
Crystal system
monoclinic
Volume
421.30
ų
Cell a
6.4620
Å
Cell b
8.6536
Å
Cell c
8.6845
Å
α angle
82.40
°
β angle
68.16
°
γ angle
69.17
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
RbTl11Cd
Rb
1.00 · 7.7%
Tl
11.00 · 84.6%
Cd
1.00 · 7.7%

Energy & Stability

Energy above hull
0.0254
eV/atom
Formation energy
-0.0080
eV/atom
Corrected total energy
-28.0240
eV
Raw total energy
-28.0240
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0418
eV
DOS at Fermi level
6.8031
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

ABC11_5_spg12

Decomposition

Rb5Tl11Cd2 Tl RbCd11

Computed at

2023-06-29 15:35:56.429513

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: agm005695743).

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 agm005695743
data_agm005695743
_cell_length_a     6.46197
_cell_length_b     8.65357
_cell_length_c     8.68447
_cell_angle_alpha  82.39694
_cell_angle_beta   68.15840
_cell_angle_gamma  69.16791
_cell_volume       421.29972
_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
  Rb1 Rb 0.00000 0.00000 0.00000 1.00000
  Tl1 Tl 0.29317 0.21819 0.21108 1.00000
  Tl2 Tl 0.70683 0.78181 0.78892 1.00000
  Tl3 Tl 0.49575 0.78181 0.21108 1.00000
  Tl4 Tl 0.50425 0.21819 0.78892 1.00000
  Tl5 Tl 0.35680 0.63966 0.64495 1.00000
  Tl6 Tl 0.64320 0.36034 0.35505 1.00000
  Tl7 Tl 0.99824 0.36034 0.64495 1.00000
  Tl8 Tl 0.00176 0.63966 0.35505 1.00000
  Tl9 Tl 0.00000 0.50000 0.00000 1.00000
  Tl10 Tl 0.50000 0.00000 0.50000 1.00000
  Tl11 Tl 0.00000 0.00000 0.50000 1.00000
  Cd1 Cd 0.50000 0.50000 0.00000 1.00000
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