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K3Sn2H3

Alexandria ALEX

Alex-ID: agm006334552 · Space group: I4/mmm (#139)

Basic Information

Formula
K3Sn2H3
Alex-ID
agm006334552
Elements
3
Sites
8
Space group
I4/mmm (#139)
Crystal system
tetragonal
Volume
190.66
ų
Cell a
3.8981
Å
Cell b
3.8981
Å
Cell c
12.8455
Å
α angle
81.29
°
β angle
81.29
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
K3Sn2H3
K
3.00 · 37.5%
Sn
2.00 · 25.0%
H
3.00 · 37.5%

Energy & Stability

Energy above hull
0.1426
eV/atom
Formation energy
-0.1071
eV/atom
Corrected total energy
-21.8883
eV
Raw total energy
-21.8883
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.5897
eV
DOS at Fermi level
0.7579
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

A2B3C3_16_spg71

Decomposition

KSnH KH

Computed at

2024-02-24 09:16:10

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: agm006334552).

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 agm006334552
data_agm006334552
_cell_length_a     3.89814
_cell_length_b     3.89814
_cell_length_c     12.84555
_cell_angle_alpha  81.28927
_cell_angle_beta   81.28927
_cell_angle_gamma  90.00248
_cell_volume       190.66448
_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 0.61482 0.61482 0.76989 1.00000
  K2 K 0.38518 0.38518 0.23011 1.00000
  K3 K 0.00000 0.00000 0.00000 1.00000
  Sn1 Sn 0.22105 0.22105 0.55805 1.00000
  Sn2 Sn 0.77895 0.77895 0.44195 1.00000
  H1 H 0.11146 0.11146 0.77607 1.00000
  H2 H 0.50000 0.50000 0.00000 1.00000
  H3 H 0.88854 0.88854 0.22393 1.00000
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