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KAlZnH4

Alexandria ALEX

Alex-ID: agm007657879 · Space group: P2_1/m (#11)

Basic Information

Formula
KAlZnH4
Alex-ID
agm007657879
Elements
4
Sites
14
Space group
P2_1/m (#11)
Crystal system
monoclinic
Volume
228.30
ų
Cell a
4.7795
Å
Cell b
7.5076
Å
Cell c
7.4594
Å
α angle
58.54
°
β angle
90.00
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
KAlZnH4
K
2.00 · 14.3%
Al
2.00 · 14.3%
Zn
2.00 · 14.3%
H
8.00 · 57.1%

Energy & Stability

Energy above hull
0.1013
eV/atom
Formation energy
-0.1511
eV/atom
Corrected total energy
-40.2852
eV
Raw total energy
-40.2852
eV

Electronic Structure

Indirect band gap
1.2689
eV
Direct band gap
1.9851
eV
DOS at Fermi level
-0.0006
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

ABCD4_1303_spg2

Decomposition

KAlH4 Zn

Computed at

2024-02-09 00:22:19

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: agm007657879).

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 agm007657879
data_agm007657879
_cell_length_a     4.77947
_cell_length_b     7.50757
_cell_length_c     7.45939
_cell_angle_alpha  58.53546
_cell_angle_beta   90.00000
_cell_angle_gamma  90.00000
_cell_volume       228.30387
_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 0.75000 0.15787 0.68241 1.00000
  K2 K 0.25000 0.84213 0.31759 1.00000
  Al1 Al 0.75000 0.63802 0.76893 1.00000
  Al2 Al 0.25000 0.36198 0.23107 1.00000
  Zn1 Zn 0.75000 0.64683 0.09411 1.00000
  Zn2 Zn 0.25000 0.35317 0.90589 1.00000
  H1 H 0.49992 0.48825 0.28892 1.00000
  H2 H 0.99992 0.51175 0.71108 1.00000
  H3 H 0.50008 0.51175 0.71108 1.00000
  H4 H 0.00008 0.48825 0.28892 1.00000
  H5 H 0.75000 0.85743 0.53580 1.00000
  H6 H 0.25000 0.14257 0.46420 1.00000
  H7 H 0.75000 0.84395 0.12839 1.00000
  H8 H 0.25000 0.15605 0.87161 1.00000
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