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Rb5Tl4

Alexandria ALEX

Alex-ID: agm003292091 · Space group: C2/m (#12)

Basic Information

Formula
Rb5Tl4
Alex-ID
agm003292091
Elements
2
Sites
9
Space group
C2/m (#12)
Crystal system
monoclinic
Volume
448.24
ų
Cell a
6.6429
Å
Cell b
6.6580
Å
Cell c
12.3083
Å
α angle
74.31
°
β angle
74.34
°
γ angle
60.08
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Rb5Tl4
Rb
5.00 · 55.6%
Tl
4.00 · 44.4%

Energy & Stability

Energy above hull
0.0495
eV/atom
Formation energy
-0.0487
eV/atom
Corrected total energy
-14.7411
eV
Raw total energy
-14.7411
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
5.1588
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

A4B5_86_spg166

Decomposition

Rb8Tl11 Rb

Computed at

2022-01-17 01:49:33.101213

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: agm003292091).

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 agm003292091
data_agm003292091
_cell_length_a     6.64288
_cell_length_b     6.65800
_cell_length_c     12.30833
_cell_angle_alpha  74.31170
_cell_angle_beta   74.34448
_cell_angle_gamma  60.07512
_cell_volume       448.24358
_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 0.13197 0.13677 0.59929 1.00000
  Rb2 Rb 0.86803 0.86323 0.40071 1.00000
  Rb3 Rb 0.73335 0.74132 0.79197 1.00000
  Rb4 Rb 0.26665 0.25868 0.20803 1.00000
  Rb5 Rb 0.00000 0.00000 0.00000 1.00000
  Tl1 Tl 0.36799 0.37948 0.88454 1.00000
  Tl2 Tl 0.63201 0.62052 0.11546 1.00000
  Tl3 Tl 0.45506 0.46165 0.62824 1.00000
  Tl4 Tl 0.54494 0.53835 0.37176 1.00000
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