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KAlH4

Alexandria ALEX

Alex-ID: agm007358549 · Space group: C2/c (#15)

Basic Information

Formula
KAlH4
Alex-ID
agm007358549
Elements
3
Sites
12
Space group
C2/c (#15)
Crystal system
monoclinic
Volume
176.00
ų
Cell a
6.0143
Å
Cell b
6.0143
Å
Cell c
5.5923
Å
α angle
77.52
°
β angle
77.52
°
γ angle
110.05
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
KAlH4
K
2.00 · 16.7%
Al
2.00 · 16.7%
H
8.00 · 66.7%

Energy & Stability

Energy above hull
0.0497
eV/atom
Formation energy
-0.2447
eV/atom
Corrected total energy
-38.5495
eV
Raw total energy
-38.5495
eV

Electronic Structure

Indirect band gap
3.2731
eV
Direct band gap
3.6046
eV
DOS at Fermi level
0.0000
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

ABC4_1025_spg141

Decomposition

KAlH4

Computed at

2024-02-09 04:28:47

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: agm007358549).

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 agm007358549
data_agm007358549
_cell_length_a     6.01427
_cell_length_b     6.01427
_cell_length_c     5.59235
_cell_angle_alpha  77.52360
_cell_angle_beta   77.52360
_cell_angle_gamma  110.05455
_cell_volume       176.00492
_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 0.64791 0.35209 0.75000 1.00000
  K2 K 0.35209 0.64791 0.25000 1.00000
  Al1 Al 0.99547 0.00453 0.25000 1.00000
  Al2 Al 0.00453 0.99547 0.75000 1.00000
  H1 H 0.73613 0.74518 0.87128 1.00000
  H2 H 0.88640 0.12416 0.49747 1.00000
  H3 H 0.25482 0.26387 0.62872 1.00000
  H4 H 0.87584 0.11360 0.00253 1.00000
  H5 H 0.12416 0.88640 0.99747 1.00000
  H6 H 0.74518 0.73613 0.37128 1.00000
  H7 H 0.11360 0.87584 0.50253 1.00000
  H8 H 0.26387 0.25482 0.12872 1.00000
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