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KSn2H7

Alexandria ALEX

Alex-ID: agm006197673 · Space group: P1 (#1)

Basic Information

Formula
KSn2H7
Alex-ID
agm006197673
Elements
3
Sites
10
Space group
P1 (#1)
Crystal system
triclinic
Volume
181.24
ų
Cell a
5.3768
Å
Cell b
5.1581
Å
Cell c
9.6769
Å
α angle
123.93
°
β angle
72.34
°
γ angle
125.49
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
KSn2H7
H
7.00 · 70.0%
K
1.00 · 10.0%
Sn
2.00 · 20.0%

Energy & Stability

Energy above hull
0.1744
eV/atom
Formation energy
0.0582
eV/atom
Corrected total energy
-31.2038
eV
Raw total energy
-31.2038
eV

Electronic Structure

Indirect band gap
2.3252
eV
Direct band gap
2.3977
eV
DOS at Fermi level
0.0000
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB2C7_812_spg8

Decomposition

KSn3H8 K4Sn23 KH7

Computed at

2023-11-20 11:34:42

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: agm006197673).

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 agm006197673
data_agm006197673
_cell_length_a     5.37680
_cell_length_b     5.15812
_cell_length_c     9.67690
_cell_angle_alpha  123.92827
_cell_angle_beta   72.34053
_cell_angle_gamma  125.48619
_cell_volume       181.23810
_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
  H1 H 0.36445 0.88568 0.28131 1.00000
  H2 H 0.49596 0.92162 0.82333 1.00000
  H3 H 0.21395 0.03047 0.68489 1.00000
  H4 H 0.90559 0.38828 0.42288 1.00000
  H5 H 0.47372 0.57420 0.47458 1.00000
  H6 H 0.74163 0.69658 0.24623 1.00000
  H7 H 0.94421 0.36200 0.68131 1.00000
  K1 K 0.07058 0.47795 0.98805 1.00000
  Sn1 Sn 0.27152 0.69990 0.64634 1.00000
  Sn2 Sn 0.75078 0.02071 0.21925 1.00000
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