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Rb2Tl5Sb4

Alexandria ALEX

Alex-ID: agm005661874 · Space group: P-1 (#2)

Basic Information

Formula
Rb2Tl5Sb4
Alex-ID
agm005661874
Elements
3
Sites
11
Space group
P-1 (#2)
Crystal system
triclinic
Volume
424.32
ų
Cell a
6.4840
Å
Cell b
9.5925
Å
Cell c
10.1536
Å
α angle
42.47
°
β angle
84.28
°
γ angle
85.59
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Rb2Tl5Sb4
Rb
2.00 · 18.2%
Tl
5.00 · 45.5%
Sb
4.00 · 36.4%

Energy & Stability

Energy above hull
0.0326
eV/atom
Formation energy
-0.1381
eV/atom
Corrected total energy
-31.7755
eV
Raw total energy
-31.7755
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
4.0924
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

A2B4C5_1052_spg2

Decomposition

RbSb2 Rb3Tl7Sb4 Tl2Sb

Computed at

2023-06-22 15:36:13.644445

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: agm005661874).

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 agm005661874
data_agm005661874
_cell_length_a     6.48401
_cell_length_b     9.59249
_cell_length_c     10.15361
_cell_angle_alpha  42.47430
_cell_angle_beta   84.27595
_cell_angle_gamma  85.58595
_cell_volume       424.31633
_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 0.30036 0.50120 0.31323 1.00000
  Rb2 Rb 0.69964 0.49880 0.68677 1.00000
  Tl1 Tl 0.48358 0.17121 0.24475 1.00000
  Tl2 Tl 0.51642 0.82879 0.75525 1.00000
  Tl3 Tl 0.00000 0.00000 0.50000 1.00000
  Tl4 Tl 0.08084 0.04761 0.13390 1.00000
  Tl5 Tl 0.91916 0.95239 0.86610 1.00000
  Sb1 Sb 0.37669 0.07282 0.84651 1.00000
  Sb2 Sb 0.62331 0.92718 0.15349 1.00000
  Sb3 Sb 0.83704 0.48037 0.11546 1.00000
  Sb4 Sb 0.16296 0.51963 0.88454 1.00000
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