CaH7Ir2
Alexandria ALEXAlex-ID: agm006202811 · Space group: P-1 (#2)
Basic Information
Composition
Energy & Stability
Electronic Structure
Additional Information
AB2C7_414_spg2
Ca3(H6Ir)2 Ir H2
2023-10-28 10:10:34
Citation
The crystal structure and related material properties of this entry were obtained from the Alexandria database (Alex-ID: agm006202811).
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 agm006202811
data_agm006202811
_cell_length_a 7.17164
_cell_length_b 5.15939
_cell_length_c 4.74594
_cell_angle_alpha 118.23035
_cell_angle_beta 37.65796
_cell_angle_gamma 110.55925
_cell_volume 94.43581
_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 0.02322 0.85576 0.39680 1.00000
H2 H 0.75769 0.95045 0.22903 1.00000
H3 H 0.54096 0.59185 0.69045 1.00000
H4 H 0.20957 0.19578 0.05448 1.00000
H5 H 0.28887 0.76104 0.56454 1.00000
H6 H 0.50541 0.11960 0.10340 1.00000
H7 H 0.83699 0.51567 0.73901 1.00000
Ca1 Ca 0.02320 0.35581 0.89683 1.00000
Ir1 Ir 0.38548 0.91385 0.84366 1.00000
Ir2 Ir 0.66100 0.79759 0.94995 1.00000
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