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Rb2TiTlI6

Alexandria ALEX

Alex-ID: agm004933992 · Space group: R-3 (#148)

Basic Information

Formula
Rb2TiTlI6
Alex-ID
agm004933992
Elements
4
Sites
10
Space group
R-3 (#148)
Crystal system
trigonal
Volume
459.06
ų
Cell a
8.8477
Å
Cell b
8.8648
Å
Cell c
8.4570
Å
α angle
58.55
°
β angle
58.55
°
γ angle
60.17
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Rb2TiTlI6
Rb
2.00 · 20.0%
Ti
1.00 · 10.0%
Tl
1.00 · 10.0%
I
6.00 · 60.0%

Energy & Stability

Energy above hull
0.0425
eV/atom
Formation energy
-1.0039
eV/atom
Corrected total energy
-31.5357
eV
Raw total energy
-31.5357
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0114
eV
DOS at Fermi level
6.7698
Total magnetisation
1.0001
μB

Additional Information

Prototype ID

ABC2D6_468_spg2

Decomposition

TiI3 RbI TlI

Computed at

2023-01-15 19:27:03.948210

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: agm004933992).

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 agm004933992
data_agm004933992
_cell_length_a     8.84769
_cell_length_b     8.86480
_cell_length_c     8.45704
_cell_angle_alpha  58.54539
_cell_angle_beta   58.55495
_cell_angle_gamma  60.17405
_cell_volume       459.06108
_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 0.55007 0.55054 0.34941 1.00000
  Rb2 Rb 0.08227 0.08183 0.75357 1.00000
  Ti1 Ti 0.31617 0.31616 0.05149 1.00000
  Tl1 Tl 0.81612 0.81614 0.55158 1.00000
  I1 I 0.52429 0.17593 0.29193 1.00000
  I2 I 0.17636 0.00774 0.29208 1.00000
  I3 I 0.00915 0.52236 0.29365 1.00000
  I4 I 0.45597 0.62456 0.81101 1.00000
  I5 I 0.62312 0.10994 0.80940 1.00000
  I6 I 0.10806 0.45640 0.81108 1.00000
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