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KAl2H8S

Alexandria ALEX

Alex-ID: agm007206445 · Space group: P-1 (#2)

Basic Information

Formula
KAl2H8S
Alex-ID
agm007206445
Elements
4
Sites
12
Space group
P-1 (#2)
Crystal system
triclinic
Volume
170.64
ų
Cell a
5.0305
Å
Cell b
5.4573
Å
Cell c
7.2686
Å
α angle
114.14
°
β angle
101.54
°
γ angle
100.33
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
KAl2H8S
K
1.00 · 8.3%
Al
2.00 · 16.7%
H
8.00 · 66.7%
S
1.00 · 8.3%

Energy & Stability

Energy above hull
0.2799
eV/atom
Formation energy
-0.1177
eV/atom
Corrected total energy
-40.0509
eV
Raw total energy
-39.3875
eV

Electronic Structure

Indirect band gap
0.6988
eV
Direct band gap
1.3331
eV
DOS at Fermi level
-0.0356
Total magnetisation
1.0000
μB

Additional Information

Prototype ID

ABC2D8_1602_spg2

Decomposition

KAlH6 AlH9 KAlS2 AlH3

Computed at

2024-01-28 09:41:13.609860

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: agm007206445).

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 agm007206445
data_agm007206445
_cell_length_a     5.03050
_cell_length_b     5.45735
_cell_length_c     7.26857
_cell_angle_alpha  114.13673
_cell_angle_beta   101.54492
_cell_angle_gamma  100.32650
_cell_volume       170.63883
_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 0.00000 0.00000 0.00000 1.00000
  Al1 Al 0.55481 0.69937 0.21075 1.00000
  Al2 Al 0.44519 0.30063 0.78925 1.00000
  H1 H 0.38981 0.53135 0.31106 1.00000
  H2 H 0.25615 0.45910 0.94053 1.00000
  H3 H 0.61019 0.46865 0.68894 1.00000
  H4 H 0.88400 0.24974 0.54993 1.00000
  H5 H 0.11600 0.75026 0.45007 1.00000
  H6 H 0.50864 0.03869 0.81946 1.00000
  H7 H 0.49136 0.96131 0.18054 1.00000
  H8 H 0.74385 0.54090 0.05947 1.00000
  S1 S 0.00000 0.00000 0.50000 1.00000
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