PaGa2H7
Alexandria ALEXAlex-ID: agm006201229 · Space group: P-1 (#2)
Basic Information
Composition
Energy & Stability
Electronic Structure
Additional Information
AB2C7_414_spg2
PaH4 GaH6 Ga
2023-11-18 11:28:36
Citation
The crystal structure and related material properties of this entry were obtained from the Alexandria database (Alex-ID: agm006201229).
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 agm006201229
data_agm006201229
_cell_length_a 6.05030
_cell_length_b 5.84834
_cell_length_c 6.15092
_cell_angle_alpha 138.55571
_cell_angle_beta 38.58119
_cell_angle_gamma 122.51960
_cell_volume 89.21809
_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 0.92332 0.85566 0.49674 1.00000
H2 H 0.92490 0.87178 0.82196 1.00000
H3 H 0.49952 0.45986 0.67356 1.00000
H4 H 0.12752 0.31664 0.14584 1.00000
H5 H 0.92160 0.83974 0.17174 1.00000
H6 H 0.34692 0.25166 0.32011 1.00000
H7 H 0.71892 0.39488 0.84783 1.00000
Pa1 Pa 0.92322 0.35571 0.99680 1.00000
Ga1 Ga 0.32978 0.95582 0.86233 1.00000
Ga2 Ga 0.51668 0.75565 0.13124 1.00000
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