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K2AlH4

Alexandria ALEX

Alex-ID: agm096345684 · Space group: P-4 (#81)

Basic Information

Formula
K2AlH4
Alex-ID
agm096345684
Elements
3
Sites
7
Space group
P-4 (#81)
Crystal system
tetragonal
Volume
164.72
ų
Cell a
4.2938
Å
Cell b
6.1862
Å
Cell c
6.2013
Å
α angle
89.98
°
β angle
89.97
°
γ angle
90.02
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
K2AlH4
K
2.00 · 28.6%
Al
1.00 · 14.3%
H
4.00 · 57.1%

Energy & Stability

Energy above hull
0.1347
eV/atom
Formation energy
-0.1579
eV/atom
Corrected total energy
-20.0141
eV
Raw total energy
-20.0141
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.2479
eV
DOS at Fermi level
1.0387
Total magnetisation
0.7464
μB

Additional Information

Prototype ID

AB2C4_17_spg123

Decomposition

K2AlH5 Al KH

Computed at

2025-04-10 19:41:56

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: agm096345684).

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 agm096345684
data_agm096345684
_cell_length_a     4.29384
_cell_length_b     6.18615
_cell_length_c     6.20130
_cell_angle_alpha  89.97617
_cell_angle_beta   89.97313
_cell_angle_gamma  90.01529
_cell_volume       164.72136
_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 0.87410 0.07128 0.99928 1.00000
  K2 K 0.55342 0.57081 0.50001 1.00000
  Al1 Al 0.21461 0.57155 0.00019 1.00000
  H1 H 0.42447 0.77116 0.90384 1.00000
  H2 H 0.00497 0.66743 0.19973 1.00000
  H3 H 0.00334 0.47590 0.80156 1.00000
  H4 H 0.42509 0.37187 0.09540 1.00000
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