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Cs2KZnH5

Alexandria ALEX

Alex-ID: agm005146663 · Space group: P4/mbm (#127)

Alexandria Database API

Basic Information

Formula
Cs2KZnH5
Alex-ID
agm005146663
Elements
4
Sites
18
Space group
P4/mbm (#127)
Crystal system
tetragonal
Volume
406.87
ų
Cell a
6.5687
Å
Cell b
7.8702
Å
Cell c
7.8702
Å
α angle
90.00
°
β angle
90.00
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Cs2KZnH5
Cs
4.00 · 22.2%
K
2.00 · 11.1%
Zn
2.00 · 11.1%
H
10.00 · 55.6%

Energy & Stability

Energy above hull
0.2404
eV/atom
Formation energy
-0.0713
eV/atom
Corrected total energy
-41.8667
eV
Raw total energy
-41.8667
eV

Electronic Structure

Indirect band gap
1.1671
eV
Direct band gap
1.2911
eV
DOS at Fermi level
-0.0146
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

ABC2D5_70_spg127

Decomposition

Cs2ZnH4 KH

Computed at

2023-01-07 21:05:59.838604

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: agm005146663).

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 agm005146663
data_agm005146663
_cell_length_a     6.56870
_cell_length_b     7.87023
_cell_length_c     7.87023
_cell_angle_alpha  90.00000
_cell_angle_beta   90.00000
_cell_angle_gamma  90.00000
_cell_volume       406.86901
_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
  Cs1 Cs 0.50000 0.67013 0.17013 1.00000
  Cs2 Cs 0.50000 0.17013 0.32987 1.00000
  Cs3 Cs 0.50000 0.82987 0.67013 1.00000
  Cs4 Cs 0.50000 0.32987 0.82987 1.00000
  K1 K 0.00000 0.50000 0.50000 1.00000
  K2 K 0.00000 0.00000 0.00000 1.00000
  Zn1 Zn 0.00000 0.00000 0.50000 1.00000
  Zn2 Zn 0.00000 0.50000 0.00000 1.00000
  H1 H 0.50000 0.50000 0.50000 1.00000
  H2 H 0.50000 0.00000 0.00000 1.00000
  H3 H 0.19072 0.11374 0.61374 1.00000
  H4 H 0.19072 0.88626 0.38626 1.00000
  H5 H 0.19072 0.38626 0.11374 1.00000
  H6 H 0.19072 0.61374 0.88626 1.00000
  H7 H 0.80928 0.11374 0.61374 1.00000
  H8 H 0.80928 0.61374 0.88626 1.00000
  H9 H 0.80928 0.88626 0.38626 1.00000
  H10 H 0.80928 0.38626 0.11374 1.00000
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