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KZnSnH4

Alexandria ALEX

Alex-ID: agm006833765 · Space group: Cmcm (#63)

Alexandria Database API

Basic Information

Formula
KZnSnH4
Alex-ID
agm006833765
Elements
4
Sites
14
Space group
Cmcm (#63)
Crystal system
orthorhombic
Volume
234.93
ų
Cell a
6.3640
Å
Cell b
6.3640
Å
Cell c
6.2732
Å
α angle
90.00
°
β angle
90.00
°
γ angle
112.38
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
KZnSnH4
K
2.00 · 14.3%
Zn
2.00 · 14.3%
Sn
2.00 · 14.3%
H
8.00 · 57.1%

Energy & Stability

Energy above hull
0.2312
eV/atom
Formation energy
0.0555
eV/atom
Corrected total energy
-37.9071
eV
Raw total energy
-37.9071
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
2.0637
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

ABCD4_1078_spg63

Decomposition

K4Zn2Sn21 ZnH2 K2ZnH4 SnH2

Computed at

2024-01-27 14:26:05.553879

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: agm006833765).

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 agm006833765
data_agm006833765
_cell_length_a     6.36402
_cell_length_b     6.36402
_cell_length_c     6.27319
_cell_angle_alpha  90.00000
_cell_angle_beta   90.00000
_cell_angle_gamma  112.37955
_cell_volume       234.93312
_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 0.37522 0.62478 0.25000 1.00000
  K2 K 0.62478 0.37522 0.75000 1.00000
  Zn1 Zn 0.69702 0.30298 0.25000 1.00000
  Zn2 Zn 0.30298 0.69702 0.75000 1.00000
  Sn1 Sn 0.00000 0.00000 0.50000 1.00000
  Sn2 Sn 0.00000 0.00000 0.00000 1.00000
  H1 H 0.58579 0.78543 0.75000 1.00000
  H2 H 0.21457 0.41421 0.75000 1.00000
  H3 H 0.20811 0.79189 0.96203 1.00000
  H4 H 0.20811 0.79189 0.53797 1.00000
  H5 H 0.79189 0.20811 0.03797 1.00000
  H6 H 0.79189 0.20811 0.46203 1.00000
  H7 H 0.41421 0.21457 0.25000 1.00000
  H8 H 0.78543 0.58579 0.25000 1.00000
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