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RbSnH3

Alexandria ALEX

Alex-ID: agm095118025 · Space group: P2_1/m (#11)

Basic Information

Formula
RbSnH3
Alex-ID
agm095118025
Elements
3
Sites
10
Space group
P2_1/m (#11)
Crystal system
monoclinic
Volume
198.30
ų
Cell a
5.0160
Å
Cell b
5.9993
Å
Cell c
6.7964
Å
α angle
104.17
°
β angle
90.01
°
γ angle
90.01
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
RbSnH3
Rb
2.00 · 20.0%
Sn
2.00 · 20.0%
H
6.00 · 60.0%

Energy & Stability

Energy above hull
0.1600
eV/atom
Formation energy
-0.0143
eV/atom
Corrected total energy
-29.5221
eV
Raw total energy
-29.5221
eV

Electronic Structure

Indirect band gap
1.0422
eV
Direct band gap
1.9766
eV
DOS at Fermi level
-0.0060
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

ABC3_113_spg162

Decomposition

Rb4Sn23 RbH7 RbSnH

Computed at

2025-05-26 21:42:48

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: agm095118025).

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 agm095118025
data_agm095118025
_cell_length_a     5.01602
_cell_length_b     5.99927
_cell_length_c     6.79637
_cell_angle_alpha  104.16864
_cell_angle_beta   90.00997
_cell_angle_gamma  90.00515
_cell_volume       198.29773
_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 0.75001 0.77176 0.12767 1.00000
  Rb2 Rb 0.24999 0.22824 0.87233 1.00000
  Sn1 Sn 0.75001 0.38287 0.49526 1.00000
  Sn2 Sn 0.24999 0.61713 0.50474 1.00000
  H1 H 0.75006 0.08699 0.49696 1.00000
  H2 H 0.75006 0.43631 0.78589 1.00000
  H3 H 0.24994 0.91301 0.50304 1.00000
  H4 H 0.24994 0.56369 0.21411 1.00000
  H5 H 0.74987 0.28260 0.19343 1.00000
  H6 H 0.25013 0.71740 0.80657 1.00000
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