Navigation

HEAS Data Platform · Materials Science Database

Rb2Tl12In7

Alexandria ALEX

Alex-ID: agm005673894 · Space group: P-3 (#147)

Alexandria Database API

Basic Information

Formula
Rb2Tl12In7
Alex-ID
agm005673894
Elements
3
Sites
21
Space group
P-3 (#147)
Crystal system
trigonal
Volume
697.47
ų
Cell a
4.9131
Å
Cell b
12.8032
Å
Cell c
12.8032
Å
α angle
120.00
°
β angle
90.00
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Rb2Tl12In7
Rb
2.00 · 9.5%
Tl
12.00 · 57.1%
In
7.00 · 33.3%

Energy & Stability

Energy above hull
0.0466
eV/atom
Formation energy
0.0028
eV/atom
Corrected total energy
-49.6597
eV
Raw total energy
-49.6597
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
8.0333
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

A2B7C12_5_spg147

Decomposition

RbTl3 Tl6In RbIn4

Computed at

2023-06-21 09:45:30.914565

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: agm005673894).

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 agm005673894
data_agm005673894
_cell_length_a     4.91310
_cell_length_b     12.80318
_cell_length_c     12.80321
_cell_angle_alpha  120.00000
_cell_angle_beta   90.00002
_cell_angle_gamma  89.99999
_cell_volume       697.46540
_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 0.24801 0.33333 0.66667 1.00000
  Rb2 Rb 0.75199 0.66667 0.33333 1.00000
  Tl1 Tl 0.24980 0.64332 0.08046 1.00000
  Tl2 Tl 0.24980 0.43713 0.35667 1.00000
  Tl3 Tl 0.24980 0.91954 0.56287 1.00000
  Tl4 Tl 0.75020 0.35668 0.91954 1.00000
  Tl5 Tl 0.75020 0.56287 0.64333 1.00000
  Tl6 Tl 0.75020 0.08046 0.43713 1.00000
  Tl7 Tl 0.23316 0.12584 0.25657 1.00000
  Tl8 Tl 0.23316 0.13072 0.87415 1.00000
  Tl9 Tl 0.23316 0.74343 0.86927 1.00000
  Tl10 Tl 0.76684 0.87416 0.74343 1.00000
  Tl11 Tl 0.76684 0.86928 0.12585 1.00000
  Tl12 Tl 0.76684 0.25657 0.13073 1.00000
  In1 In 0.50000 0.00000 0.00000 1.00000
  In2 In 0.25926 0.90394 0.31360 1.00000
  In3 In 0.25926 0.40966 0.09606 1.00000
  In4 In 0.25926 0.68640 0.59034 1.00000
  In5 In 0.74074 0.09606 0.68640 1.00000
  In6 In 0.74074 0.59034 0.90394 1.00000
  In7 In 0.74074 0.31360 0.40966 1.00000
Get direct link