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RbThTlI6

Alexandria ALEX

Alex-ID: agm067581312 · Space group: P312 (#149)

Alexandria Database API

Basic Information

Formula
RbThTlI6
Alex-ID
agm067581312
Elements
4
Sites
9
Space group
P312 (#149)
Crystal system
trigonal
Volume
499.38
ų
Cell a
8.6177
Å
Cell b
8.6177
Å
Cell c
7.7645
Å
α angle
90.00
°
β angle
90.00
°
γ angle
120.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
RbThTlI6
Rb
1.00 · 11.1%
Th
1.00 · 11.1%
Tl
1.00 · 11.1%
I
6.00 · 66.7%

Energy & Stability

Energy above hull
0.0140
eV/atom
Formation energy
-1.1828
eV/atom
Corrected total energy
-30.7023
eV
Raw total energy
-30.7023
eV

Electronic Structure

Indirect band gap
3.0617
eV
Direct band gap
3.0676
eV
DOS at Fermi level
0.0000
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

ABCD6_711_spg1

Decomposition

Th(TlI3)2 Rb2ThI6

Computed at

2024-12-04 09:16:52

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: agm067581312).

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 agm067581312
data_agm067581312
_cell_length_a     8.61771
_cell_length_b     8.61771
_cell_length_c     7.76453
_cell_angle_alpha  90.00000
_cell_angle_beta   90.00000
_cell_angle_gamma  120.00000
_cell_volume       499.37793
_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 0.66667 0.33333 0.00000 1.00000
  Th1 Th 0.00000 0.00000 0.50000 1.00000
  Tl1 Tl 0.33333 0.66667 0.50000 1.00000
  I1 I 0.01196 0.71458 0.26931 1.00000
  I2 I 0.01196 0.29738 0.73069 1.00000
  I3 I 0.70262 0.71458 0.73069 1.00000
  I4 I 0.28542 0.98804 0.73069 1.00000
  I5 I 0.70262 0.98804 0.26931 1.00000
  I6 I 0.28542 0.29738 0.26931 1.00000
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