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KGa2H9

Alexandria ALEX

Alex-ID: agm101746594 · Space group: P1 (#1)

Basic Information

Formula
KGa2H9
Alex-ID
agm101746594
Elements
3
Sites
12
Space group
P1 (#1)
Crystal system
triclinic
Volume
168.93
ų
Cell a
5.4032
Å
Cell b
4.9978
Å
Cell c
6.6882
Å
α angle
77.79
°
β angle
73.20
°
γ angle
87.83
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
KGa2H9
K
1.00 · 8.3%
Ga
2.00 · 16.7%
H
9.00 · 75.0%

Energy & Stability

Energy above hull
0.0031
eV/atom
Formation energy
-0.1443
eV/atom
Corrected total energy
-38.0503
eV
Raw total energy
-38.0503
eV

Electronic Structure

Indirect band gap
4.5360
eV
Direct band gap
4.6269
eV
DOS at Fermi level
0.0000
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB2C9_1026_spg1

Decomposition

GaH6 KGaH4 Ga

Computed at

2025-05-28 23:21:03

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: agm101746594).

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 agm101746594
data_agm101746594
_cell_length_a     5.40319
_cell_length_b     4.99777
_cell_length_c     6.68818
_cell_angle_alpha  77.79248
_cell_angle_beta   73.19542
_cell_angle_gamma  87.82985
_cell_volume       168.93271
_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 0.89264 0.05524 0.96766 1.00000
  Ga1 Ga 0.45490 0.53188 0.79142 1.00000
  Ga2 Ga 0.92240 0.52913 0.40450 1.00000
  H1 H 0.60153 0.57420 0.52480 1.00000
  H2 H 0.03806 0.82988 0.34451 1.00000
  H3 H 0.20714 0.70176 0.78475 1.00000
  H4 H 0.40890 0.21039 0.86864 1.00000
  H5 H 0.02427 0.30936 0.56338 1.00000
  H6 H 0.50322 0.14461 0.33104 1.00000
  H7 H 0.40856 0.04241 0.32392 1.00000
  H8 H 0.88500 0.43216 0.20404 1.00000
  H9 H 0.65338 0.63898 0.89136 1.00000
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