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Rb8Tl4I

Alexandria ALEX

Alex-ID: agm097366592 · Space group: P1 (#1)

Basic Information

Formula
Rb8Tl4I
Alex-ID
agm097366592
Elements
3
Sites
13
Space group
P1 (#1)
Crystal system
triclinic
Volume
764.75
ų
Cell a
7.3336
Å
Cell b
11.9855
Å
Cell c
11.2594
Å
α angle
127.94
°
β angle
101.26
°
γ angle
81.12
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Rb8Tl4I
Rb
8.00 · 61.5%
Tl
4.00 · 30.8%
I
1.00 · 7.7%

Energy & Stability

Energy above hull
0.0692
eV/atom
Formation energy
-0.2294
eV/atom
Corrected total energy
-21.7379
eV
Raw total energy
-21.7379
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
5.9538
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB4C8_1596_spg1

Decomposition

Rb8Tl11 Rb RbI

Computed at

2025-06-22 13:54:50

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: agm097366592).

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 agm097366592
data_agm097366592
_cell_length_a     7.33357
_cell_length_b     11.98551
_cell_length_c     11.25938
_cell_angle_alpha  127.93688
_cell_angle_beta   101.26160
_cell_angle_gamma  81.11856
_cell_volume       764.75144
_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 0.57335 0.94483 0.17874 1.00000
  Rb2 Rb 0.31689 0.33700 0.22015 1.00000
  Rb3 Rb 0.17733 0.18666 0.69978 1.00000
  Rb4 Rb 0.47026 0.76018 0.48234 1.00000
  Rb5 Rb 0.60867 0.38305 0.64507 1.00000
  Rb6 Rb 0.84264 0.57762 0.15507 1.00000
  Rb7 Rb 0.09129 0.66773 0.77816 1.00000
  Rb8 Rb 0.81381 0.09730 0.95426 1.00000
  Tl1 Tl 0.02209 0.18316 0.35613 1.00000
  Tl2 Tl 0.30521 0.58118 0.05098 1.00000
  Tl3 Tl 0.82953 0.43084 0.38082 1.00000
  Tl4 Tl 0.12755 0.87396 0.24091 1.00000
  I1 I 0.32137 0.97647 0.85759 1.00000
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