GaH7Ir2
Alexandria ALEXAlex-ID: agm006200948 · Space group: P-1 (#2)
Basic Information
Composition
Energy & Stability
Electronic Structure
Additional Information
AB2C7_860_spg2
GaH6Ir Ir H2
2024-01-01 03:33:07
Citation
The crystal structure and related material properties of this entry were obtained from the Alexandria database (Alex-ID: agm006200948).
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 agm006200948
data_agm006200948
_cell_length_a 5.31111
_cell_length_b 6.87691
_cell_length_c 4.94961
_cell_angle_alpha 98.85793
_cell_angle_beta 53.80880
_cell_angle_gamma 128.98959
_cell_volume 106.36396
_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 0.78594 0.64415 0.39797 1.00000
H2 H 0.15673 0.06405 0.59676 1.00000
H3 H 0.67791 0.90429 0.74338 1.00000
H4 H 0.19856 0.08039 0.00726 1.00000
H5 H 0.48030 0.86414 0.49608 1.00000
H6 H 0.26547 0.80314 0.25192 1.00000
H7 H 0.74832 0.63089 0.98563 1.00000
Ir1 Ir 0.15301 0.76660 0.97249 1.00000
Ir2 Ir 0.79241 0.94404 0.02217 1.00000
Ga1 Ga 0.97377 0.35571 0.99449 1.00000
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