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RbSnH4

Alexandria ALEX

Alex-ID: agm007382154 · Space group: P-1 (#2)

Basic Information

Formula
RbSnH4
Alex-ID
agm007382154
Elements
3
Sites
12
Space group
P-1 (#2)
Crystal system
triclinic
Volume
214.07
ų
Cell a
6.9315
Å
Cell b
6.7747
Å
Cell c
7.3179
Å
α angle
67.72
°
β angle
117.59
°
γ angle
135.15
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
RbSnH4
Rb
2.00 · 16.7%
Sn
2.00 · 16.7%
H
8.00 · 66.7%

Energy & Stability

Energy above hull
0.1596
eV/atom
Formation energy
0.0014
eV/atom
Corrected total energy
-35.8415
eV
Raw total energy
-35.8415
eV

Electronic Structure

Indirect band gap
1.0114
eV
Direct band gap
1.2517
eV
DOS at Fermi level
-0.0055
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

ABC4_63_spg74

Decomposition

Rb4Sn23 RbH7 RbSnH

Computed at

2024-02-08 01:10:26

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: agm007382154).

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 agm007382154
data_agm007382154
_cell_length_a     6.93149
_cell_length_b     6.77471
_cell_length_c     7.31793
_cell_angle_alpha  67.72187
_cell_angle_beta   117.59305
_cell_angle_gamma  135.15381
_cell_volume       214.06684
_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
  Rb2 Rb 0.50000 0.50000 0.50000 1.00000
  Sn1 Sn 0.79303 0.27135 0.36111 1.00000
  Sn2 Sn 0.20697 0.72865 0.63889 1.00000
  H1 H 0.93469 0.09228 0.56974 1.00000
  H2 H 0.94112 0.34807 0.17705 1.00000
  H3 H 0.06531 0.90772 0.43026 1.00000
  H4 H 0.62490 0.44167 0.20347 1.00000
  H5 H 0.37510 0.55833 0.79653 1.00000
  H6 H 0.44542 0.93202 0.29548 1.00000
  H7 H 0.55458 0.06798 0.70452 1.00000
  H8 H 0.05888 0.65193 0.82295 1.00000
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