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K2Zn2H5

Alexandria ALEX

Alex-ID: agm006342018 · Space group: P-1 (#2)

Basic Information

Formula
K2Zn2H5
Alex-ID
agm006342018
Elements
3
Sites
9
Space group
P-1 (#2)
Crystal system
triclinic
Volume
171.06
ų
Cell a
4.0899
Å
Cell b
5.0898
Å
Cell c
9.8924
Å
α angle
108.59
°
β angle
97.16
°
γ angle
113.65
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
K2Zn2H5
K
2.00 · 22.2%
Zn
2.00 · 22.2%
H
5.00 · 55.6%

Energy & Stability

Energy above hull
0.1204
eV/atom
Formation energy
-0.1323
eV/atom
Corrected total energy
-22.1501
eV
Raw total energy
-22.1501
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
1.2733
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

A2B2C5_323_spg12

Decomposition

ZnH2 K2ZnH4 Zn

Computed at

2024-01-29 02:16:12.302351

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: agm006342018).

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 agm006342018
data_agm006342018
_cell_length_a     4.08987
_cell_length_b     5.08982
_cell_length_c     9.89240
_cell_angle_alpha  108.59212
_cell_angle_beta   97.15565
_cell_angle_gamma  113.65195
_cell_volume       171.05831
_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 0.64525 0.14552 0.23225 1.00000
  K2 K 0.35475 0.85448 0.76775 1.00000
  Zn1 Zn 0.77705 0.58493 0.94876 1.00000
  Zn2 Zn 0.22295 0.41507 0.05124 1.00000
  H1 H 0.66110 0.46649 0.75716 1.00000
  H2 H 0.33890 0.53351 0.24284 1.00000
  H3 H 0.48020 0.52247 0.46743 1.00000
  H4 H 0.51980 0.47753 0.53257 1.00000
  H5 H 0.00000 0.00000 0.00000 1.00000
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