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Rb2Tl(AgI3)2

Alexandria ALEX

Alex-ID: agm004578619 · Space group: C2/m (#12)

Basic Information

Formula
Rb2Tl(AgI3)2
Alex-ID
agm004578619
Elements
4
Sites
11
Space group
C2/m (#12)
Crystal system
monoclinic
Volume
499.62
ų
Cell a
8.6250
Å
Cell b
8.9893
Å
Cell c
8.4251
Å
α angle
115.46
°
β angle
90.00
°
γ angle
118.67
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Rb2Tl(AgI3)2
Rb
2.00 · 18.2%
Tl
1.00 · 9.1%
Ag
2.00 · 18.2%
I
6.00 · 54.5%

Energy & Stability

Energy above hull
0.0688
eV/atom
Formation energy
-0.6970
eV/atom
Corrected total energy
-26.9713
eV
Raw total energy
-26.9713
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
3.4214
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB2C2D6_0_spg12

Decomposition

RbI3 Rb2AgI3 TlI AgI

Computed at

2022-06-24 21:28:11.394840

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: agm004578619).

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 agm004578619
data_agm004578619
_cell_length_a     8.62504
_cell_length_b     8.98933
_cell_length_c     8.42513
_cell_angle_alpha  115.46407
_cell_angle_beta   90.00000
_cell_angle_gamma  118.66826
_cell_volume       499.62394
_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 0.74141 0.48282 0.19900 1.00000
  Rb2 Rb 0.25859 0.51718 0.80100 1.00000
  Tl1 Tl 0.50000 0.00000 0.50000 1.00000
  Ag1 Ag 0.93630 0.87260 0.80236 1.00000
  Ag2 Ag 0.06370 0.12740 0.19764 1.00000
  I1 I 0.73750 0.47501 0.63345 1.00000
  I2 I 0.18488 0.88457 0.18643 1.00000
  I3 I 0.30031 0.11543 0.81357 1.00000
  I4 I 0.81512 0.11543 0.81357 1.00000
  I5 I 0.69969 0.88457 0.18643 1.00000
  I6 I 0.26250 0.52499 0.36655 1.00000
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