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Rb2Tl4Bi3

Alexandria ALEX

Alex-ID: agm003335522 · Space group: Cmce (#64)

Basic Information

Formula
Rb2Tl4Bi3
Alex-ID
agm003335522
Elements
3
Sites
18
Space group
Cmce (#64)
Crystal system
orthorhombic
Volume
676.13
ų
Cell a
6.8412
Å
Cell b
10.2327
Å
Cell c
10.2464
Å
α angle
90.00
°
β angle
109.50
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Rb2Tl4Bi3
Rb
4.00 · 22.2%
Tl
8.00 · 44.4%
Bi
6.00 · 33.3%

Energy & Stability

Energy above hull
0.0556
eV/atom
Formation energy
-0.1515
eV/atom
Corrected total energy
-48.8135
eV
Raw total energy
-48.8135
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0498
eV
DOS at Fermi level
9.0444
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

A2B3C4_75_spg64

Decomposition

Tl5Bi RbTl2Bi RbBi2

Computed at

2022-01-30 01:54:49.034479

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: agm003335522).

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 agm003335522
data_agm003335522
_cell_length_a     6.84116
_cell_length_b     10.23274
_cell_length_c     10.24635
_cell_angle_alpha  90.00000
_cell_angle_beta   109.50166
_cell_angle_gamma  90.00000
_cell_volume       676.13498
_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 0.10497 0.59468 0.20994 1.00000
  Rb2 Rb 0.89503 0.40532 0.79006 1.00000
  Rb3 Rb 0.39503 0.09468 0.79006 1.00000
  Rb4 Rb 0.60497 0.90532 0.20994 1.00000
  Tl1 Tl 0.68625 0.75000 0.87250 1.00000
  Tl2 Tl 0.81375 0.25000 0.12750 1.00000
  Tl3 Tl 0.31375 0.25000 0.12750 1.00000
  Tl4 Tl 0.18625 0.75000 0.87250 1.00000
  Tl5 Tl 0.17971 0.98475 0.35942 1.00000
  Tl6 Tl 0.82029 0.01525 0.64058 1.00000
  Tl7 Tl 0.32029 0.48475 0.64058 1.00000
  Tl8 Tl 0.67971 0.51525 0.35942 1.00000
  Bi1 Bi 0.00000 0.00000 0.00000 1.00000
  Bi2 Bi 0.50000 0.50000 0.00000 1.00000
  Bi3 Bi 0.51930 0.75000 0.53860 1.00000
  Bi4 Bi 0.98070 0.25000 0.46140 1.00000
  Bi5 Bi 0.48070 0.25000 0.46140 1.00000
  Bi6 Bi 0.01930 0.75000 0.53860 1.00000
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