K2GaH7
Alexandria ALEXAlex-ID: agm006201113 · Space group: Cm (#8)
Basic Information
Composition
Energy & Stability
Electronic Structure
Additional Information
AB2C7_556_spg12
KH7 KGaH4 KH
2023-12-31 21:41:56
Citation
The crystal structure and related material properties of this entry were obtained from the Alexandria database (Alex-ID: agm006201113).
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
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# CIF generated by HEAS from Alexandria entry agm006201113
data_agm006201113
_cell_length_a 5.09599
_cell_length_b 4.87560
_cell_length_c 9.23789
_cell_angle_alpha 121.65705
_cell_angle_beta 56.45453
_cell_angle_gamma 119.11132
_cell_volume 156.46318
_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
H1 H 0.12961 0.85323 0.12595 1.00000
H2 H 0.80094 0.67050 0.86869 1.00000
H3 H 0.21968 0.33131 0.82037 1.00000
H4 H 0.13200 0.32112 0.12365 1.00000
H5 H 0.29955 0.56393 0.52264 1.00000
H6 H 0.64673 0.31009 0.09410 1.00000
H7 H 0.93065 0.63208 0.76739 1.00000
K1 K 0.56403 0.95429 0.76953 1.00000
K2 K 0.48046 0.96576 0.33243 1.00000
Ga1 Ga 0.02875 0.45509 0.04342 1.00000
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