K2PrGaH8
Alexandria ALEXAlex-ID: agm007429092 · Space group: P2/m (#10)
Basic Information
Composition
Energy & Stability
Electronic Structure
Additional Information
ABC2D8_290_spg2
KH PrH3 KGaH4
2024-02-08 23:30:51
Citation
The crystal structure and related material properties of this entry were obtained from the Alexandria database (Alex-ID: agm007429092).
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 agm007429092
data_agm007429092
_cell_length_a 4.58759
_cell_length_b 6.20516
_cell_length_c 6.23828
_cell_angle_alpha 72.68976
_cell_angle_beta 90.00000
_cell_angle_gamma 90.00000
_cell_volume 169.54032
_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 0.50000 0.62008 0.70515 1.00000
K2 K 0.50000 0.37992 0.29485 1.00000
Pr1 Pr 0.00000 0.00000 0.00000 1.00000
Ga1 Ga 0.00000 0.00000 0.50000 1.00000
H1 H 0.00000 0.23853 0.24077 1.00000
H2 H 0.25250 0.10997 0.64599 1.00000
H3 H 0.25250 0.89003 0.35401 1.00000
H4 H 0.00000 0.76147 0.75923 1.00000
H5 H 0.74750 0.89003 0.35401 1.00000
H6 H 0.74750 0.10997 0.64599 1.00000
H7 H 0.50000 0.20756 0.97152 1.00000
H8 H 0.50000 0.79244 0.02848 1.00000
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