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KGaH2

Alexandria ALEX

Alex-ID: agm005648622 · Space group: P2_1/c (#14)

Basic Information

Formula
KGaH2
Alex-ID
agm005648622
Elements
3
Sites
16
Space group
P2_1/c (#14)
Crystal system
monoclinic
Volume
282.75
ų
Cell a
6.5778
Å
Cell b
8.0645
Å
Cell c
5.4817
Å
α angle
90.00
°
β angle
76.50
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
KGaH2
K
4.00 · 25.0%
Ga
4.00 · 25.0%
H
8.00 · 50.0%

Energy & Stability

Energy above hull
0.1982
eV/atom
Formation energy
-0.0960
eV/atom
Corrected total energy
-43.9796
eV
Raw total energy
-43.9796
eV

Electronic Structure

Indirect band gap
0.7409
eV
Direct band gap
1.2825
eV
DOS at Fermi level
-0.0226
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

ABC2_8804_spg14

Decomposition

KGaH2

Computed at

2023-07-09 22:50:09.248013

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: agm005648622).

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 agm005648622
data_agm005648622
_cell_length_a     6.57780
_cell_length_b     8.06449
_cell_length_c     5.48166
_cell_angle_alpha  90.00000
_cell_angle_beta   76.49933
_cell_angle_gamma  90.00000
_cell_volume       282.74858
_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 0.77056 0.88547 0.91254 1.00000
  K2 K 0.22944 0.38547 0.58746 1.00000
  K3 K 0.22944 0.11453 0.08746 1.00000
  K4 K 0.77056 0.61453 0.41254 1.00000
  Ga1 Ga 0.27563 0.63353 0.06116 1.00000
  Ga2 Ga 0.72437 0.36647 0.93884 1.00000
  Ga3 Ga 0.72437 0.13353 0.43884 1.00000
  Ga4 Ga 0.27563 0.86647 0.56116 1.00000
  H1 H 0.09787 0.79599 0.10498 1.00000
  H2 H 0.90213 0.29599 0.39502 1.00000
  H3 H 0.90213 0.20401 0.89502 1.00000
  H4 H 0.09787 0.70401 0.60498 1.00000
  H5 H 0.58331 0.24331 0.73410 1.00000
  H6 H 0.58331 0.25669 0.23410 1.00000
  H7 H 0.41669 0.75669 0.26590 1.00000
  H8 H 0.41669 0.74331 0.76590 1.00000
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