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Rb4Tl2Bi

Alexandria ALEX

Alex-ID: agm096433972 · Space group: Amm2 (#38)

Basic Information

Formula
Rb4Tl2Bi
Alex-ID
agm096433972
Elements
3
Sites
7
Space group
Amm2 (#38)
Crystal system
orthorhombic
Volume
360.40
ų
Cell a
5.0263
Å
Cell b
5.9102
Å
Cell c
12.3801
Å
α angle
90.31
°
β angle
78.51
°
γ angle
89.98
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Rb4Tl2Bi
Rb
4.00 · 57.1%
Tl
2.00 · 28.6%
Bi
1.00 · 14.3%

Energy & Stability

Energy above hull
0.1302
eV/atom
Formation energy
-0.1071
eV/atom
Corrected total energy
-13.2335
eV
Raw total energy
-13.2335
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
4.6238
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB2C4_4691_spg1

Decomposition

Rb5Tl9 Rb3Tl3Bi2 Rb3Bi

Computed at

2025-04-11 12:49:07

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: agm096433972).

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 agm096433972
data_agm096433972
_cell_length_a     5.02628
_cell_length_b     5.91020
_cell_length_c     12.38011
_cell_angle_alpha  90.30576
_cell_angle_beta   78.51433
_cell_angle_gamma  89.98328
_cell_volume       360.39714
_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 0.46613 0.49878 0.85419 1.00000
  Rb2 Rb 0.21451 0.00419 0.35147 1.00000
  Rb3 Rb 0.56972 0.99712 0.64268 1.00000
  Rb4 Rb 0.83117 0.50165 0.12799 1.00000
  Tl1 Tl 0.95551 0.99878 0.87715 1.00000
  Tl2 Tl 0.08801 0.49867 0.60497 1.00000
  Bi1 Bi 0.37495 0.00080 0.04155 1.00000
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