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RbTlSiH6

Alexandria ALEX

Alex-ID: agm005096471 · Space group: P3m1 (#156)

Alexandria Database API

Basic Information

Formula
RbTlSiH6
Alex-ID
agm005096471
Elements
4
Sites
9
Space group
P3m1 (#156)
Crystal system
trigonal
Volume
119.26
ų
Cell a
5.4820
Å
Cell b
5.4821
Å
Cell c
4.5872
Å
α angle
90.04
°
β angle
90.03
°
γ angle
59.90
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
RbTlSiH6
Rb
1.00 · 11.1%
Tl
1.00 · 11.1%
Si
1.00 · 11.1%
H
6.00 · 66.7%

Energy & Stability

Energy above hull
0.0906
eV/atom
Formation energy
-0.0836
eV/atom
Corrected total energy
-28.9475
eV
Raw total energy
-28.9475
eV

Electronic Structure

Indirect band gap
2.0460
eV
Direct band gap
2.6844
eV
DOS at Fermi level
0.0000
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

ABCD6_283_spg1

Decomposition

SiH20 Rb2SiH6 Tl SiH4

Computed at

2022-12-15 14:48:32.383190

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: agm005096471).

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 agm005096471
data_agm005096471
_cell_length_a     5.48199
_cell_length_b     5.48214
_cell_length_c     4.58723
_cell_angle_alpha  90.03845
_cell_angle_beta   90.03464
_cell_angle_gamma  59.89602
_cell_volume       119.26483
_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 0.66641 0.66646 0.73478 1.00000
  Tl1 Tl 0.99937 0.99946 0.22548 1.00000
  Si1 Si 0.33334 0.33333 0.43463 1.00000
  H1 H 0.05246 0.47455 0.23530 1.00000
  H2 H 0.19255 0.19267 0.63214 1.00000
  H3 H 0.61489 0.19221 0.63300 1.00000
  H4 H 0.19213 0.61495 0.63295 1.00000
  H5 H 0.47403 0.47397 0.23625 1.00000
  H6 H 0.47457 0.05244 0.23539 1.00000
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