CaAs(H4Ir)2
Alexandria ALEXAlex-ID: agm007610798 · Space group: C2/m (#12)
Basic Information
Composition
Energy & Stability
Electronic Structure
Additional Information
ABC2D8_825_spg2
Ca3(H6Ir)2 As2Ir Ir H2
2024-03-05 20:40:37.891095
Citation
The crystal structure and related material properties of this entry were obtained from the Alexandria database (Alex-ID: agm007610798).
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
Loading 3D structure…
# CIF generated by HEAS from Alexandria entry agm007610798
data_agm007610798
_cell_length_a 5.00150
_cell_length_b 5.25996
_cell_length_c 6.21264
_cell_angle_alpha 95.66540
_cell_angle_beta 113.74003
_cell_angle_gamma 118.47304
_cell_volume 122.63425
_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
Ca1 Ca 0.50000 0.50000 0.50000 1.00000
As1 As 0.00000 0.00000 0.00000 1.00000
H1 H 0.92204 0.45988 0.37951 1.00000
H2 H 0.16276 0.64694 0.17478 1.00000
H3 H 0.07796 0.54012 0.62049 1.00000
H4 H 0.65548 0.64317 0.17694 1.00000
H5 H 0.34452 0.35683 0.82306 1.00000
H6 H 0.60599 0.04028 0.17487 1.00000
H7 H 0.39401 0.95972 0.82513 1.00000
H8 H 0.83724 0.35306 0.82522 1.00000
Ir1 Ir 0.70643 0.35118 0.06243 1.00000
Ir2 Ir 0.29357 0.64882 0.93757 1.00000
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