Sc(H3Ir)2
Alexandria ALEXAlex-ID: agm097974447 · Space group: P4/mmm (#123)
Basic Information
Composition
Energy & Stability
Electronic Structure
Additional Information
AB2C6_129_spg123
ScH6Ir Ir
2025-04-06 23:47:31
Citation
The crystal structure and related material properties of this entry were obtained from the Alexandria database (Alex-ID: agm097974447).
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 agm097974447
data_agm097974447
_cell_length_a 3.31582
_cell_length_b 3.31424
_cell_length_c 7.24221
_cell_angle_alpha 90.00000
_cell_angle_beta 89.96685
_cell_angle_gamma 90.00000
_cell_volume 79.58754
_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
Sc1 Sc 0.00000 0.38958 0.00000 1.00000
H1 H 0.50397 0.39006 0.31843 1.00000
H2 H 0.99895 0.89193 0.68183 1.00000
H3 H 0.50000 0.88937 0.00000 1.00000
H4 H 0.49603 0.39006 0.68157 1.00000
H5 H 0.00105 0.89193 0.31817 1.00000
H6 H 0.50000 0.89023 0.50000 1.00000
Ir1 Ir 0.50124 0.89011 0.25345 1.00000
Ir2 Ir 0.49876 0.89011 0.74655 1.00000
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