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Rb2Tl3In17

Alexandria ALEX

Alex-ID: agm005572916 · Space group: P-1 (#2)

Alexandria Database API

Basic Information

Formula
Rb2Tl3In17
Alex-ID
agm005572916
Elements
3
Sites
22
Space group
P-1 (#2)
Crystal system
triclinic
Volume
678.28
ų
Cell a
10.0993
Å
Cell b
10.0396
Å
Cell c
7.6821
Å
α angle
92.93
°
β angle
93.14
°
γ angle
60.74
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Rb2Tl3In17
Rb
2.00 · 9.1%
Tl
3.00 · 13.6%
In
17.00 · 77.3%

Energy & Stability

Energy above hull
0.1133
eV/atom
Formation energy
0.0691
eV/atom
Corrected total energy
-54.5984
eV
Raw total energy
-54.5984
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0941
eV
DOS at Fermi level
9.0929
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

A2B3C17_9_spg2

Decomposition

Tl6In In RbIn4

Computed at

2023-06-03 20:14:51.029796

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: agm005572916).

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 agm005572916
data_agm005572916
_cell_length_a     10.09935
_cell_length_b     10.03963
_cell_length_c     7.68209
_cell_angle_alpha  92.93310
_cell_angle_beta   93.14225
_cell_angle_gamma  60.74455
_cell_volume       678.27666
_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 0.36297 0.36857 0.30388 1.00000
  Rb2 Rb 0.63703 0.63143 0.69612 1.00000
  Tl1 Tl 0.00000 0.50000 0.50000 1.00000
  Tl2 Tl 0.50000 0.50000 0.00000 1.00000
  Tl3 Tl 0.50000 0.00000 0.50000 1.00000
  In1 In 0.50000 0.00000 0.00000 1.00000
  In2 In 0.00000 0.00000 0.50000 1.00000
  In3 In 0.00000 0.50000 0.00000 1.00000
  In4 In 0.01571 0.73101 0.26080 1.00000
  In5 In 0.84709 0.15549 0.99720 1.00000
  In6 In 0.27456 0.97283 0.74141 1.00000
  In7 In 0.15291 0.84451 0.00280 1.00000
  In8 In 0.72544 0.02717 0.25859 1.00000
  In9 In 0.98429 0.26899 0.73920 1.00000
  In10 In 0.21622 0.65560 0.65908 1.00000
  In11 In 0.68665 0.68758 0.20849 1.00000
  In12 In 0.65493 0.21726 0.65642 1.00000
  In13 In 0.78378 0.34440 0.34092 1.00000
  In14 In 0.31335 0.31242 0.79151 1.00000
  In15 In 0.34507 0.78274 0.34358 1.00000
  In16 In 0.14875 0.14801 0.20617 1.00000
  In17 In 0.85125 0.85199 0.79383 1.00000
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