KGaH2
Alexandria ALEXAlex-ID: agm005648622 · Space group: P2_1/c (#14)
Basic Information
Composition
Energy & Stability
Electronic Structure
Additional Information
ABC2_8804_spg14
KGaH2
2023-07-09 22:50:09.248013
Citation
The crystal structure and related material properties of this entry were obtained from the Alexandria database (Alex-ID: agm005648622).
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
@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…
# 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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