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RbTl2In3

Alexandria ALEX

Alex-ID: agm071663558 · Space group: P6/mmm (#191)

Alexandria Database API

Basic Information

Formula
RbTl2In3
Alex-ID
agm071663558
Elements
3
Sites
6
Space group
P6/mmm (#191)
Crystal system
hexagonal
Volume
199.40
ų
Cell a
6.4475
Å
Cell b
6.4475
Å
Cell c
5.5387
Å
α angle
90.00
°
β angle
90.00
°
γ angle
120.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
RbTl2In3
Rb
1.00 · 16.7%
Tl
2.00 · 33.3%
In
3.00 · 50.0%

Energy & Stability

Energy above hull
0.0577
eV/atom
Formation energy
-0.0159
eV/atom
Corrected total energy
-14.1042
eV
Raw total energy
-14.1042
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0001
eV
DOS at Fermi level
3.3739
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB2C3_237_spg164

Decomposition

RbTl3 Tl6In RbIn4

Computed at

2024-09-13 13:44:34.921901

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: agm071663558).

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 agm071663558
data_agm071663558
_cell_length_a     6.44752
_cell_length_b     6.44752
_cell_length_c     5.53872
_cell_angle_alpha  90.00000
_cell_angle_beta   90.00000
_cell_angle_gamma  120.00000
_cell_volume       199.40023
_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 0.00000 0.00000 0.00000 1.00000
  Tl1 Tl 0.33333 0.66667 0.00000 1.00000
  Tl2 Tl 0.66667 0.33333 0.00000 1.00000
  In1 In 0.00000 0.50000 0.50000 1.00000
  In2 In 0.50000 0.50000 0.50000 1.00000
  In3 In 0.50000 0.00000 0.50000 1.00000
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