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Rb2NaTl5Cd2

Alexandria ALEX

Alex-ID: agm005136371 · Space group: P4/mbm (#127)

Alexandria Database API

Basic Information

Formula
Rb2NaTl5Cd2
Alex-ID
agm005136371
Elements
4
Sites
20
Space group
P4/mbm (#127)
Crystal system
tetragonal
Volume
674.45
ų
Cell a
4.4524
Å
Cell b
12.3076
Å
Cell c
12.3076
Å
α angle
90.00
°
β angle
90.00
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Rb2NaTl5Cd2
Rb
4.00 · 20.0%
Na
2.00 · 10.0%
Tl
10.00 · 50.0%
Cd
4.00 · 20.0%

Energy & Stability

Energy above hull
0.0793
eV/atom
Formation energy
-0.0387
eV/atom
Corrected total energy
-34.6394
eV
Raw total energy
-34.6394
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0459
eV
DOS at Fermi level
13.0389
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB2C2D5_50_spg127

Decomposition

Rb5Tl11Cd2 NaTl2 Rb6Na4Tl13 NaCd2

Computed at

2022-07-15 01:27:10.813373

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: agm005136371).

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 agm005136371
data_agm005136371
_cell_length_a     4.45244
_cell_length_b     12.30762
_cell_length_c     12.30762
_cell_angle_alpha  90.00000
_cell_angle_beta   90.00000
_cell_angle_gamma  90.00000
_cell_volume       674.44550
_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 0.67569 0.17569 1.00000
  Rb2 Rb 0.00000 0.32431 0.82431 1.00000
  Rb3 Rb 0.00000 0.17569 0.32431 1.00000
  Rb4 Rb 0.00000 0.82431 0.67569 1.00000
  Na1 Na 0.00000 0.00000 0.00000 1.00000
  Na2 Na 0.00000 0.50000 0.50000 1.00000
  Tl1 Tl 0.50000 0.19552 0.05944 1.00000
  Tl2 Tl 0.50000 0.80448 0.94056 1.00000
  Tl3 Tl 0.50000 0.05944 0.80448 1.00000
  Tl4 Tl 0.50000 0.69552 0.44056 1.00000
  Tl5 Tl 0.50000 0.94056 0.19552 1.00000
  Tl6 Tl 0.50000 0.30448 0.55944 1.00000
  Tl7 Tl 0.50000 0.55944 0.69552 1.00000
  Tl8 Tl 0.50000 0.44056 0.30448 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 0.12498 0.62498 1.00000
  Cd2 Cd 0.00000 0.87502 0.37502 1.00000
  Cd3 Cd 0.00000 0.62498 0.87502 1.00000
  Cd4 Cd 0.00000 0.37502 0.12498 1.00000
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