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KAlH7

Alexandria ALEX

Alex-ID: agm098316748 · Space group: P1 (#1)

Basic Information

Formula
KAlH7
Alex-ID
agm098316748
Elements
3
Sites
18
Space group
P1 (#1)
Crystal system
triclinic
Volume
224.98
ų
Cell a
5.1239
Å
Cell b
5.6273
Å
Cell c
10.9462
Å
α angle
84.27
°
β angle
65.85
°
γ angle
121.43
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
KAlH7
K
2.00 · 11.1%
Al
2.00 · 11.1%
H
14.00 · 77.8%

Energy & Stability

Energy above hull
0.0026
eV/atom
Formation energy
-0.2081
eV/atom
Corrected total energy
-58.7967
eV
Raw total energy
-58.7967
eV

Electronic Structure

Indirect band gap
4.8199
eV
Direct band gap
4.8996
eV
DOS at Fermi level
0.0000
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

ABC7_310_spg1

Decomposition

KAlH6 H2

Computed at

2025-04-29 08:57:14

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: agm098316748).

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 agm098316748
data_agm098316748
_cell_length_a     5.12388
_cell_length_b     5.62726
_cell_length_c     10.94618
_cell_angle_alpha  84.26702
_cell_angle_beta   65.85413
_cell_angle_gamma  121.43230
_cell_volume       224.97840
_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 0.27628 0.24571 0.98129 1.00000
  K2 K 0.24368 0.07760 0.42665 1.00000
  Al1 Al 0.25568 0.69080 0.18377 1.00000
  Al2 Al 0.74165 0.29091 0.62820 1.00000
  H1 H 0.55339 0.05708 0.13172 1.00000
  H2 H 0.51615 0.03619 0.57834 1.00000
  H3 H 0.09184 0.56305 0.87241 1.00000
  H4 H 0.44603 0.52785 0.17337 1.00000
  H5 H 0.84671 0.04432 0.29890 1.00000
  H6 H 0.95026 0.87632 0.84112 1.00000
  H7 H 0.05899 0.47740 0.82467 1.00000
  H8 H 0.91902 0.55857 0.34903 1.00000
  H9 H 0.17811 0.47317 0.51677 1.00000
  H10 H 0.65509 0.53142 0.64303 1.00000
  H11 H 0.61617 0.11032 0.79267 1.00000
  H12 H 0.11118 0.63529 0.07386 1.00000
  H13 H 0.84138 0.92953 0.84100 1.00000
  H14 H 0.69839 0.87447 0.34320 1.00000
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