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RbCu(SnH4)2

Alexandria ALEX

Alex-ID: agm007402269 · Space group: R-3m (#166)

Basic Information

Formula
RbCu(SnH4)2
Alex-ID
agm007402269
Elements
4
Sites
12
Space group
R-3m (#166)
Crystal system
trigonal
Volume
196.58
ų
Cell a
7.5776
Å
Cell b
7.5776
Å
Cell c
7.5776
Å
α angle
44.80
°
β angle
44.80
°
γ angle
44.80
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
RbCu(SnH4)2
Rb
1.00 · 8.3%
Cu
1.00 · 8.3%
Sn
2.00 · 16.7%
H
8.00 · 66.7%

Energy & Stability

Energy above hull
0.2746
eV/atom
Formation energy
0.1740
eV/atom
Corrected total energy
-36.9626
eV
Raw total energy
-36.9626
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.2391
eV
DOS at Fermi level
3.2518
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

ABC2D8_1265_spg5

Decomposition

RbH7 Rb4Sn23 Cu SnH2

Computed at

2024-02-07 21:26:22

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: agm007402269).

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 agm007402269
data_agm007402269
_cell_length_a     7.57764
_cell_length_b     7.57764
_cell_length_c     7.57764
_cell_angle_alpha  44.80405
_cell_angle_beta   44.80405
_cell_angle_gamma  44.80405
_cell_volume       196.57936
_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 0.50000 0.50000 0.50000 1.00000
  Cu1 Cu 0.00000 0.00000 0.00000 1.00000
  Sn1 Sn 0.72112 0.72112 0.72112 1.00000
  Sn2 Sn 0.27888 0.27888 0.27888 1.00000
  H1 H 0.80953 0.80953 0.80953 1.00000
  H2 H 0.33033 0.90452 0.90482 1.00000
  H3 H 0.19047 0.19047 0.19047 1.00000
  H4 H 0.90452 0.90482 0.33033 1.00000
  H5 H 0.09548 0.09518 0.66967 1.00000
  H6 H 0.90482 0.33033 0.90452 1.00000
  H7 H 0.09518 0.66967 0.09548 1.00000
  H8 H 0.66967 0.09548 0.09518 1.00000
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