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RbTlIn3

Alexandria ALEX

Alex-ID: agm005808202 · Space group: I4mm (#107)

Basic Information

Formula
RbTlIn3
Alex-ID
agm005808202
Elements
3
Sites
5
Space group
I4mm (#107)
Crystal system
tetragonal
Volume
166.33
ų
Cell a
5.0366
Å
Cell b
5.0342
Å
Cell c
7.4758
Å
α angle
70.14
°
β angle
70.14
°
γ angle
89.79
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
RbTlIn3
Rb
1.00 · 20.0%
Tl
1.00 · 20.0%
In
3.00 · 60.0%

Energy & Stability

Energy above hull
0.0159
eV/atom
Formation energy
-0.0723
eV/atom
Corrected total energy
-12.0045
eV
Raw total energy
-12.0045
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
1.7076
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

ABC3_4_spg107

Decomposition

RbTl3 Tl6In RbIn4

Computed at

2023-07-08 02:41:53.354157

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: agm005808202).

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 agm005808202
data_agm005808202
_cell_length_a     5.03661
_cell_length_b     5.03421
_cell_length_c     7.47579
_cell_angle_alpha  70.14265
_cell_angle_beta   70.13581
_cell_angle_gamma  89.79336
_cell_volume       166.32838
_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 0.40277 0.20646 0.89961 1.00000
  Tl1 Tl 0.01293 0.81652 0.67932 1.00000
  In1 In 0.65435 0.95678 0.39770 1.00000
  In2 In 0.15353 0.45771 0.39752 1.00000
  In3 In 0.78419 0.58770 0.13698 1.00000
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