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KZnH3

Alexandria ALEX

Alex-ID: agm079596004 · Space group: Cc (#9)

Basic Information

Formula
KZnH3
Alex-ID
agm079596004
Elements
3
Sites
20
Space group
Cc (#9)
Crystal system
monoclinic
Volume
295.54
ų
Cell a
7.4040
Å
Cell b
7.4111
Å
Cell c
7.4110
Å
α angle
93.54
°
β angle
118.49
°
γ angle
117.50
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
KZnH3
K
4.00 · 20.0%
Zn
4.00 · 20.0%
H
12.00 · 60.0%

Energy & Stability

Energy above hull
0.0081
eV/atom
Formation energy
-0.2256
eV/atom
Corrected total energy
-52.9107
eV
Raw total energy
-52.9107
eV

Electronic Structure

Indirect band gap
4.0826
eV
Direct band gap
4.1184
eV
DOS at Fermi level
0.0000
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

ABC3_2898_spg15

Decomposition

ZnH2 K2ZnH4

Computed at

2025-02-02 04:02:01

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: agm079596004).

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 agm079596004
data_agm079596004
_cell_length_a     7.40395
_cell_length_b     7.41113
_cell_length_c     7.41105
_cell_angle_alpha  93.54230
_cell_angle_beta   118.49391
_cell_angle_gamma  117.49889
_cell_volume       295.54039
_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 0.01883 0.54412 0.04958 1.00000
  K2 K 0.02752 0.96093 0.46598 1.00000
  K3 K 0.50562 0.93661 0.96404 1.00000
  K4 K 0.50522 0.53132 0.55002 1.00000
  Zn1 Zn 0.08551 0.06181 0.96218 1.00000
  Zn2 Zn 0.58469 0.06056 0.58181 1.00000
  Zn3 Zn 0.89909 0.37680 0.46141 1.00000
  Zn4 Zn 0.52321 0.49794 0.08410 1.00000
  H1 H 0.67352 0.63731 0.98456 1.00000
  H2 H 0.34525 0.81096 0.48308 1.00000
  H3 H 0.02815 0.83925 0.82575 1.00000
  H4 H 0.55766 0.22899 0.70323 1.00000
  H5 H 0.17593 0.12233 0.21354 1.00000
  H6 H 0.09361 0.53357 0.71467 1.00000
  H7 H 0.65878 0.11647 0.40288 1.00000
  H8 H 0.29110 0.24341 0.90714 1.00000
  H9 H 0.47411 0.64604 0.20325 1.00000
  H10 H 0.98325 0.29759 0.32292 1.00000
  H11 H 0.73838 0.48219 0.31320 1.00000
  H12 H 0.83056 0.07177 0.80667 1.00000
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