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KNaZnH4

Alexandria ALEX

Alex-ID: agm007655013 · Space group: Cmcm (#63)

Alexandria Database API

Basic Information

Formula
KNaZnH4
Alex-ID
agm007655013
Elements
4
Sites
14
Space group
Cmcm (#63)
Crystal system
orthorhombic
Volume
219.76
ų
Cell a
5.7787
Å
Cell b
5.7787
Å
Cell c
7.2768
Å
α angle
90.00
°
β angle
90.00
°
γ angle
115.26
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
KNaZnH4
K
2.00 · 14.3%
Na
2.00 · 14.3%
Zn
2.00 · 14.3%
H
8.00 · 57.1%

Energy & Stability

Energy above hull
0.0434
eV/atom
Formation energy
-0.2343
eV/atom
Corrected total energy
-36.5965
eV
Raw total energy
-36.5965
eV

Electronic Structure

Indirect band gap
3.0398
eV
Direct band gap
3.4172
eV
DOS at Fermi level
0.0000
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

ABCD4_30_spg63

Decomposition

K2ZnH4 Na2ZnH4

Computed at

2024-05-11 13:22:09.842292

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: agm007655013).

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 agm007655013
data_agm007655013
_cell_length_a     5.77867
_cell_length_b     5.77867
_cell_length_c     7.27684
_cell_angle_alpha  90.00000
_cell_angle_beta   90.00000
_cell_angle_gamma  115.26103
_cell_volume       219.75868
_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 0.00000 0.00000 0.50000 1.00000
  K2 K 0.00000 0.00000 0.00000 1.00000
  Na1 Na 0.33596 0.66404 0.25000 1.00000
  Na2 Na 0.66404 0.33596 0.75000 1.00000
  Zn1 Zn 0.64048 0.35952 0.25000 1.00000
  Zn2 Zn 0.35952 0.64048 0.75000 1.00000
  H1 H 0.67687 0.74727 0.75000 1.00000
  H2 H 0.25273 0.32313 0.75000 1.00000
  H3 H 0.26692 0.73308 0.93982 1.00000
  H4 H 0.26692 0.73308 0.56018 1.00000
  H5 H 0.73308 0.26692 0.06018 1.00000
  H6 H 0.73308 0.26692 0.43982 1.00000
  H7 H 0.32313 0.25273 0.25000 1.00000
  H8 H 0.74727 0.67687 0.25000 1.00000
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