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KAl2InH6

Alexandria ALEX

Alex-ID: agm008023955 · Space group: C2/c (#15)

Basic Information

Formula
KAl2InH6
Alex-ID
agm008023955
Elements
4
Sites
20
Space group
C2/c (#15)
Crystal system
monoclinic
Volume
292.35
ų
Cell a
7.3622
Å
Cell b
7.3622
Å
Cell c
7.9504
Å
α angle
55.45
°
β angle
55.45
°
γ angle
71.60
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
KAl2InH6
K
2.00 · 10.0%
Al
4.00 · 20.0%
In
2.00 · 10.0%
H
12.00 · 60.0%

Energy & Stability

Energy above hull
0.1276
eV/atom
Formation energy
-0.0809
eV/atom
Corrected total energy
-63.2203
eV
Raw total energy
-63.2203
eV

Electronic Structure

Indirect band gap
1.3374
eV
Direct band gap
1.8058
eV
DOS at Fermi level
0.0000
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

ABC2D6_1043_spg15

Decomposition

AlH3 KAlH4 In Al

Computed at

2024-08-07 22:08:13.185734

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: agm008023955).

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 agm008023955
data_agm008023955
_cell_length_a     7.36221
_cell_length_b     7.36221
_cell_length_c     7.95040
_cell_angle_alpha  55.45422
_cell_angle_beta   55.45422
_cell_angle_gamma  71.59655
_cell_volume       292.34698
_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 0.80634 0.19366 0.75000 1.00000
  K2 K 0.19366 0.80634 0.25000 1.00000
  Al1 Al 0.35475 0.21338 0.26565 1.00000
  Al2 Al 0.78662 0.64525 0.23435 1.00000
  Al3 Al 0.64525 0.78662 0.73435 1.00000
  Al4 Al 0.21338 0.35475 0.76565 1.00000
  In1 In 0.30747 0.69253 0.75000 1.00000
  In2 In 0.69253 0.30747 0.25000 1.00000
  H1 H 0.98050 0.21576 0.02388 1.00000
  H2 H 0.78424 0.01950 0.47612 1.00000
  H3 H 0.01950 0.78424 0.97612 1.00000
  H4 H 0.21576 0.98050 0.52388 1.00000
  H5 H 0.39980 0.16555 0.06950 1.00000
  H6 H 0.83445 0.60020 0.43050 1.00000
  H7 H 0.60020 0.83445 0.93050 1.00000
  H8 H 0.16555 0.39980 0.56950 1.00000
  H9 H 0.40278 0.16346 0.76465 1.00000
  H10 H 0.83654 0.59722 0.73535 1.00000
  H11 H 0.59722 0.83654 0.23535 1.00000
  H12 H 0.16346 0.40278 0.26465 1.00000
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