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K(Ga3H)2

Alexandria ALEX

Alex-ID: agm005773428 · Space group: Fmmm (#69)

Basic Information

Formula
K(Ga3H)2
Alex-ID
agm005773428
Elements
3
Sites
9
Space group
Fmmm (#69)
Crystal system
orthorhombic
Volume
196.86
ų
Cell a
5.9609
Å
Cell b
6.8888
Å
Cell c
6.8872
Å
α angle
124.82
°
β angle
104.54
°
γ angle
103.88
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
K(Ga3H)2
K
1.00 · 11.1%
Ga
6.00 · 66.7%
H
2.00 · 22.2%

Energy & Stability

Energy above hull
0.1563
eV/atom
Formation energy
0.0108
eV/atom
Corrected total energy
-25.6605
eV
Raw total energy
-25.6605
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
2.9794
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB2C6_2471_spg69

Decomposition

KGa7 KGaH4 Ga

Computed at

2023-07-07 07:58:46.817275

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: agm005773428).

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 agm005773428
data_agm005773428
_cell_length_a     5.96091
_cell_length_b     6.88879
_cell_length_c     6.88723
_cell_angle_alpha  124.82319
_cell_angle_beta   104.54050
_cell_angle_gamma  103.88096
_cell_volume       196.86095
_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
  Ga1 Ga 0.24875 0.49881 0.74824 1.00000
  Ga2 Ga 0.75736 0.25351 0.50529 1.00000
  Ga3 Ga 0.75125 0.50119 0.25176 1.00000
  Ga4 Ga 0.49997 0.24635 0.74879 1.00000
  Ga5 Ga 0.24264 0.74649 0.49471 1.00000
  Ga6 Ga 0.50003 0.75365 0.25121 1.00000
  H1 H 0.41326 0.70256 0.70167 1.00000
  H2 H 0.58674 0.29744 0.29833 1.00000
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