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K2Sn2H5

Alexandria ALEX

Alex-ID: agm007136663 · Space group: Imma (#74)

Basic Information

Formula
K2Sn2H5
Alex-ID
agm007136663
Elements
3
Sites
18
Space group
Imma (#74)
Crystal system
orthorhombic
Volume
310.21
ų
Cell a
9.6907
Å
Cell b
9.6907
Å
Cell c
9.6907
Å
α angle
143.96
°
β angle
144.37
°
γ angle
51.58
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
K2Sn2H5
K
4.00 · 22.2%
Sn
4.00 · 22.2%
H
10.00 · 55.6%

Energy & Stability

Energy above hull
0.1899
eV/atom
Formation energy
0.0015
eV/atom
Corrected total energy
-52.7901
eV
Raw total energy
-52.7901
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0323
eV
DOS at Fermi level
2.9723
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

A2B2C5_129_spg46

Decomposition

KSnH K4Sn9 KH7

Computed at

2024-01-27 17:48:28.921590

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: agm007136663).

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 agm007136663
data_agm007136663
_cell_length_a     9.69070
_cell_length_b     9.69070
_cell_length_c     9.69070
_cell_angle_alpha  143.95691
_cell_angle_beta   144.37157
_cell_angle_gamma  51.58254
_cell_volume       310.21496
_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 0.37004 0.85380 0.48376 1.00000
  K2 K 0.62996 0.14620 0.51624 1.00000
  K3 K 0.87004 0.38628 0.51624 1.00000
  K4 K 0.12996 0.61372 0.48376 1.00000
  Sn1 Sn 0.00000 0.00000 0.00000 1.00000
  Sn2 Sn 0.50000 0.50000 0.00000 1.00000
  Sn3 Sn 0.75000 0.77908 0.02908 1.00000
  Sn4 Sn 0.25000 0.22092 0.97092 1.00000
  H1 H 0.74861 0.24861 0.00000 1.00000
  H2 H 0.75139 0.75139 0.50000 1.00000
  H3 H 0.24861 0.24861 0.50000 1.00000
  H4 H 0.25139 0.75139 0.00000 1.00000
  H5 H 0.87768 0.87293 0.99525 1.00000
  H6 H 0.12232 0.12707 0.00475 1.00000
  H7 H 0.37768 0.38242 0.00475 1.00000
  H8 H 0.62232 0.61758 0.99525 1.00000
  H9 H 0.00000 0.50000 0.00000 1.00000
  H10 H 0.50000 0.50000 0.50000 1.00000
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