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RbTl5Sb2

Alexandria ALEX

Alex-ID: agm003476331 · Space group: Immm (#71)

Basic Information

Formula
RbTl5Sb2
Alex-ID
agm003476331
Elements
3
Sites
8
Space group
Immm (#71)
Crystal system
orthorhombic
Volume
290.39
ų
Cell a
4.6084
Å
Cell b
8.4851
Å
Cell c
8.4851
Å
α angle
67.86
°
β angle
74.24
°
γ angle
74.24
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
RbTl5Sb2
Rb
1.00 · 12.5%
Tl
5.00 · 62.5%
Sb
2.00 · 25.0%

Energy & Stability

Energy above hull
0.0280
eV/atom
Formation energy
-0.0929
eV/atom
Corrected total energy
-21.7867
eV
Raw total energy
-21.7867
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0640
eV
DOS at Fermi level
3.4128
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB2C5_650_spg71

Decomposition

Tl5Sb Rb3Tl7Sb4 Tl2Sb

Computed at

2022-02-22 20:04:14.424802

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: agm003476331).

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 agm003476331
data_agm003476331
_cell_length_a     4.60836
_cell_length_b     8.48507
_cell_length_c     8.48507
_cell_angle_alpha  67.85707
_cell_angle_beta   74.24305
_cell_angle_gamma  74.24305
_cell_volume       290.39062
_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 0.00000 0.50000 0.50000 1.00000
  Tl2 Tl 0.64658 0.54147 0.16537 1.00000
  Tl3 Tl 0.35342 0.45853 0.83463 1.00000
  Tl4 Tl 0.35342 0.83463 0.45853 1.00000
  Tl5 Tl 0.64658 0.16537 0.54147 1.00000
  Sb1 Sb 0.74076 0.75924 0.75924 1.00000
  Sb2 Sb 0.25924 0.24076 0.24076 1.00000
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