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Rb(TlI3)2

Alexandria ALEX

Alex-ID: agm097930751 · Space group: P1 (#1)

Basic Information

Formula
Rb(TlI3)2
Alex-ID
agm097930751
Elements
3
Sites
9
Space group
P1 (#1)
Crystal system
triclinic
Volume
457.51
ų
Cell a
10.3910
Å
Cell b
7.0195
Å
Cell c
7.2122
Å
α angle
91.82
°
β angle
73.51
°
γ angle
114.31
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Rb(TlI3)2
Rb
1.00 · 11.1%
Tl
2.00 · 22.2%
I
6.00 · 66.7%

Energy & Stability

Energy above hull
0.0818
eV/atom
Formation energy
-0.5566
eV/atom
Corrected total energy
-20.0102
eV
Raw total energy
-20.0102
eV

Electronic Structure

Indirect band gap
0.5262
eV
Direct band gap
0.5622
eV
DOS at Fermi level
-0.1245
Total magnetisation
0.9636
μB

Additional Information

Prototype ID

AB2C6_6239_spg8

Decomposition

RbI3 TlI I

Computed at

2025-04-08 15:44:54

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: agm097930751).

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 agm097930751
data_agm097930751
_cell_length_a     10.39104
_cell_length_b     7.01948
_cell_length_c     7.21218
_cell_angle_alpha  91.82211
_cell_angle_beta   73.50832
_cell_angle_gamma  114.30805
_cell_volume       457.51119
_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 0.42641 0.58449 0.38909 1.00000
  Tl1 Tl 0.25097 0.92295 0.92961 1.00000
  Tl2 Tl 0.93187 0.87644 0.61686 1.00000
  I1 I 0.33011 0.46095 0.91990 1.00000
  I2 I 0.74702 0.42190 0.39767 1.00000
  I3 I 0.85697 0.81700 0.14373 1.00000
  I4 I 0.03646 0.36808 0.79164 1.00000
  I5 I 0.28638 0.99534 0.38525 1.00000
  I6 I 0.63381 0.05284 0.67624 1.00000
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