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RbTlSb

Alexandria ALEX

Alex-ID: agm005584992 · Space group: P-62m (#189)

Basic Information

Formula
RbTlSb
Alex-ID
agm005584992
Elements
3
Sites
18
Space group
P-62m (#189)
Crystal system
hexagonal
Volume
666.69
ų
Cell a
8.3077
Å
Cell b
10.0113
Å
Cell c
10.0113
Å
α angle
67.51
°
β angle
65.49
°
γ angle
65.49
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
RbTlSb
Rb
6.00 · 33.3%
Tl
6.00 · 33.3%
Sb
6.00 · 33.3%

Energy & Stability

Energy above hull
0.0578
eV/atom
Formation energy
-0.2363
eV/atom
Corrected total energy
-48.9911
eV
Raw total energy
-48.9911
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
8.0900
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

ABC_7266_spg189

Decomposition

RbTlSb

Computed at

2023-06-18 07:17:08.597450

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: agm005584992).

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 agm005584992
data_agm005584992
_cell_length_a     8.30770
_cell_length_b     10.01131
_cell_length_c     10.01132
_cell_angle_alpha  67.51350
_cell_angle_beta   65.48600
_cell_angle_gamma  65.48599
_cell_volume       666.69178
_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 0.18679 0.03316 0.53316 1.00000
  Rb2 Rb 0.75312 0.96684 0.46684 1.00000
  Rb3 Rb 0.31922 0.74997 0.24997 1.00000
  Rb4 Rb 0.31917 0.25003 0.75003 1.00000
  Rb5 Rb 0.75353 0.46663 0.96663 1.00000
  Rb6 Rb 0.18678 0.53337 0.03337 1.00000
  Tl1 Tl 0.00393 1.00000 1.00000 1.00000
  Tl2 Tl 0.00393 0.50000 0.50000 1.00000
  Tl3 Tl 0.75375 0.37471 0.37456 1.00000
  Tl4 Tl 0.50302 0.62529 0.62544 1.00000
  Tl5 Tl 0.50302 0.12544 0.12529 1.00000
  Tl6 Tl 0.75375 0.87456 0.87471 1.00000
  Sb1 Sb 0.75298 0.24996 0.74996 1.00000
  Sb2 Sb 0.75289 0.75004 0.25004 1.00000
  Sb3 Sb 0.08657 0.16686 0.16687 1.00000
  Sb4 Sb 0.42029 0.83314 0.83313 1.00000
  Sb5 Sb 0.42029 0.33313 0.33314 1.00000
  Sb6 Sb 0.08657 0.66687 0.66686 1.00000
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