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RbY(TlI3)2

Alexandria ALEX

Alex-ID: agm057392995 · Space group: P2_1/c (#14)

Alexandria Database API

Basic Information

Formula
RbY(TlI3)2
Alex-ID
agm057392995
Elements
4
Sites
20
Space group
P2_1/c (#14)
Crystal system
monoclinic
Volume
956.85
ų
Cell a
8.2435
Å
Cell b
9.5085
Å
Cell c
14.3411
Å
α angle
90.00
°
β angle
121.66
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
RbY(TlI3)2
Rb
2.00 · 10.0%
Y
2.00 · 10.0%
Tl
4.00 · 20.0%
I
12.00 · 60.0%

Energy & Stability

Energy above hull
0.0096
eV/atom
Formation energy
-1.1285
eV/atom
Corrected total energy
-65.4980
eV
Raw total energy
-65.4980
eV

Electronic Structure

Indirect band gap
2.9975
eV
Direct band gap
3.0894
eV
DOS at Fermi level
0.0000
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

ABC2D6_306_spg1

Decomposition

Rb2YTlI6 YI3 TlI

Computed at

2024-11-30 02:35:24.902899

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: agm057392995).

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 agm057392995
data_agm057392995
_cell_length_a     8.24354
_cell_length_b     9.50851
_cell_length_c     14.34113
_cell_angle_alpha  90.00000
_cell_angle_beta   121.65697
_cell_angle_gamma  90.00000
_cell_volume       956.85099
_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 0.50000 0.50000 0.50000 1.00000
  Rb2 Rb 0.50000 0.00000 0.00000 1.00000
  Y1 Y 0.00000 0.50000 0.00000 1.00000
  Y2 Y 0.00000 0.00000 0.50000 1.00000
  Tl1 Tl 0.69267 0.57529 0.21387 1.00000
  Tl2 Tl 0.69267 0.92471 0.71387 1.00000
  Tl3 Tl 0.30733 0.42471 0.78613 1.00000
  Tl4 Tl 0.30733 0.07529 0.28613 1.00000
  I1 I 0.65337 0.83696 0.46239 1.00000
  I2 I 0.65337 0.66304 0.96239 1.00000
  I3 I 0.34663 0.16304 0.53761 1.00000
  I4 I 0.34663 0.33696 0.03761 1.00000
  I5 I 0.25129 0.76098 0.09939 1.00000
  I6 I 0.25129 0.73902 0.59939 1.00000
  I7 I 0.74871 0.23902 0.90061 1.00000
  I8 I 0.74871 0.26098 0.40061 1.00000
  I9 I 0.91852 0.91138 0.27480 1.00000
  I10 I 0.91852 0.58862 0.77480 1.00000
  I11 I 0.08148 0.08862 0.72520 1.00000
  I12 I 0.08148 0.41138 0.22520 1.00000
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