KAl(BH4)4
Alexandria ALEXAlex-ID: agm005246905 · Space group: Fddd (#70)
Basic Information
Formula
KAl(BH4)4
Alex-ID
agm005246905
Elements
4
Sites
44
Space group
Fddd (#70)
Crystal system
orthorhombic
Volume
434.01
ų
Cell a
7.8741
Å
Cell b
7.8741
Å
Cell c
8.6910
Å
α angle
109.98
°
β angle
109.98
°
γ angle
104.22
°
Composition
Element Composition (atomic fraction)
Composition Info
Formula
KAl(BH4)4
K
2.00 · 4.5%
Al
2.00 · 4.5%
B
8.00 · 18.2%
H
32.00 · 72.7%
Energy & Stability
Energy above hull
0.0000
eV/atom
Formation energy
-0.3002
eV/atom
Corrected total energy
-179.9932
eV
Raw total energy
-179.9932
eV
Electronic Structure
Indirect band gap
6.5187
eV
Direct band gap
6.5465
eV
DOS at Fermi level
0.0000
Total magnetisation
0.0000
μB
Additional Information
Prototype ID
ABC4D16_16_spg70
Decomposition
KAl(BH4)4
Computed at
2024-10-04 14:09:59
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: agm005246905).
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
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Raw CIF Data
# CIF generated by HEAS from Alexandria entry agm005246905
data_agm005246905
_cell_length_a 7.87412
_cell_length_b 7.87412
_cell_length_c 8.69096
_cell_angle_alpha 109.98080
_cell_angle_beta 109.98080
_cell_angle_gamma 104.22286
_cell_volume 434.01484
_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 0.37500 0.12500 0.25000 1.00000
K2 K 0.62500 0.87500 0.75000 1.00000
Al1 Al 0.12500 0.37500 0.75000 1.00000
Al2 Al 0.87500 0.62500 0.25000 1.00000
B1 B 0.76251 0.64782 0.45770 1.00000
B2 B 0.69012 0.30481 0.04230 1.00000
B3 B 0.85218 0.73749 0.04230 1.00000
B4 B 0.19519 0.80988 0.45770 1.00000
B5 B 0.23749 0.35218 0.54230 1.00000
B6 B 0.30988 0.69519 0.95770 1.00000
B7 B 0.14782 0.26251 0.95770 1.00000
B8 B 0.80481 0.19012 0.54230 1.00000
H1 H 0.73313 0.73019 0.35707 1.00000
H2 H 0.87312 0.37606 0.14293 1.00000
H3 H 0.76981 0.76687 0.14293 1.00000
H4 H 0.12394 0.62688 0.35707 1.00000
H5 H 0.26687 0.26981 0.64293 1.00000
H6 H 0.12688 0.62394 0.85707 1.00000
H7 H 0.23019 0.23313 0.85707 1.00000
H8 H 0.87606 0.37312 0.64293 1.00000
H9 H 0.86863 0.77685 0.61529 1.00000
H10 H 0.66155 0.25334 0.88471 1.00000
H11 H 0.72315 0.63137 0.88471 1.00000
H12 H 0.24666 0.83845 0.61529 1.00000
H13 H 0.13137 0.22315 0.38471 1.00000
H14 H 0.33845 0.74666 0.11529 1.00000
H15 H 0.27685 0.36863 0.11529 1.00000
H16 H 0.75334 0.16155 0.38471 1.00000
H17 H 0.85089 0.54121 0.42156 1.00000
H18 H 0.61965 0.42933 0.07844 1.00000
H19 H 0.95879 0.64911 0.07844 1.00000
H20 H 0.07067 0.88035 0.42156 1.00000
H21 H 0.14911 0.45879 0.57844 1.00000
H22 H 0.38035 0.57067 0.92156 1.00000
H23 H 0.04121 0.35089 0.92156 1.00000
H24 H 0.92933 0.11965 0.57844 1.00000
H25 H 0.59935 0.54067 0.42061 1.00000
H26 H 0.62006 0.17874 0.07939 1.00000
H27 H 0.95933 0.90065 0.07939 1.00000
H28 H 0.32126 0.87994 0.42061 1.00000
H29 H 0.40065 0.45933 0.57939 1.00000
H30 H 0.37994 0.82126 0.92061 1.00000
H31 H 0.04067 0.09935 0.92061 1.00000
H32 H 0.67874 0.12006 0.57939 1.00000
