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KRb(SnH4)2

Alexandria ALEX

Alex-ID: agm007382129 · Space group: P-1 (#2)

Basic Information

Formula
KRb(SnH4)2
Alex-ID
agm007382129
Elements
4
Sites
12
Space group
P-1 (#2)
Crystal system
triclinic
Volume
207.06
ų
Cell a
6.7396
Å
Cell b
6.6146
Å
Cell c
7.3202
Å
α angle
68.14
°
β angle
116.55
°
γ angle
134.57
°

Composition

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

Energy & Stability

Energy above hull
0.1643
eV/atom
Formation energy
0.0042
eV/atom
Corrected total energy
-35.9429
eV
Raw total energy
-35.9429
eV

Electronic Structure

Indirect band gap
1.0631
eV
Direct band gap
1.3505
eV
DOS at Fermi level
-0.0043
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

ABC2D8_757_spg148

Decomposition

RbSnH KH7 RbH7 Rb4Sn23

Computed at

2024-02-09 01:36:34

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: agm007382129).

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 agm007382129
data_agm007382129
_cell_length_a     6.73956
_cell_length_b     6.61461
_cell_length_c     7.32024
_cell_angle_alpha  68.13902
_cell_angle_beta   116.55265
_cell_angle_gamma  134.57446
_cell_volume       207.05908
_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
  K1 K 0.50000 0.50000 0.50000 1.00000
  Rb1 Rb 0.00000 0.00000 0.00000 1.00000
  Sn1 Sn 0.79606 0.26847 0.36544 1.00000
  Sn2 Sn 0.20394 0.73153 0.63456 1.00000
  H1 H 0.94335 0.09035 0.57271 1.00000
  H2 H 0.95666 0.35888 0.18179 1.00000
  H3 H 0.05665 0.90965 0.42729 1.00000
  H4 H 0.61511 0.43557 0.21507 1.00000
  H5 H 0.38489 0.56443 0.78493 1.00000
  H6 H 0.45077 0.92325 0.29690 1.00000
  H7 H 0.54923 0.07675 0.70310 1.00000
  H8 H 0.04334 0.64112 0.81821 1.00000
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