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KAlH4

Alexandria ALEX

Alex-ID: agm007357944 · Space group: Immm (#71)

Basic Information

Formula
KAlH4
Alex-ID
agm007357944
Elements
3
Sites
12
Space group
Immm (#71)
Crystal system
orthorhombic
Volume
153.94
ų
Cell a
7.9388
Å
Cell b
7.9388
Å
Cell c
3.6424
Å
α angle
76.86
°
β angle
76.86
°
γ angle
43.76
°

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
0.0474
eV/atom
Formation energy
-0.2470
eV/atom
Corrected total energy
-38.5772
eV
Raw total energy
-38.5772
eV

Electronic Structure

Indirect band gap
2.9758
eV
Direct band gap
3.2726
eV
DOS at Fermi level
0.0000
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

ABC4_1453_spg15

Decomposition

KAlH4

Computed at

2024-10-16 04:36:49.879561

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: agm007357944).

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 agm007357944
data_agm007357944
_cell_length_a     7.93876
_cell_length_b     7.93876
_cell_length_c     3.64236
_cell_angle_alpha  76.86154
_cell_angle_beta   76.86154
_cell_angle_gamma  43.76376
_cell_volume       153.94348
_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 0.15428 0.15428 0.84759 1.00000
  K2 K 0.84572 0.84572 0.15241 1.00000
  Al1 Al 0.40327 0.40327 0.59540 1.00000
  Al2 Al 0.59673 0.59673 0.40460 1.00000
  H1 H 0.41072 0.41072 0.08810 1.00000
  H2 H 0.88465 0.46336 0.32805 1.00000
  H3 H 0.69786 0.30214 0.50000 1.00000
  H4 H 0.53664 0.11535 0.67195 1.00000
  H5 H 0.58928 0.58928 0.91190 1.00000
  H6 H 0.11535 0.53664 0.67195 1.00000
  H7 H 0.30214 0.69786 0.50000 1.00000
  H8 H 0.46336 0.88465 0.32805 1.00000
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