Sc3H2Ir3
Alexandria ALEXAlex-ID: agm006348353 · Space group: P2/m (#10)
Basic Information
Composition
Energy & Stability
Electronic Structure
Additional Information
A2B3C3_1478_spg71
ScH3Ir ScIr
2024-02-24 04:30:32
Citation
The crystal structure and related material properties of this entry were obtained from the Alexandria database (Alex-ID: agm006348353).
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 agm006348353
data_agm006348353
_cell_length_a 3.05073
_cell_length_b 4.91078
_cell_length_c 7.70082
_cell_angle_alpha 107.77770
_cell_angle_beta 90.05472
_cell_angle_gamma 90.01725
_cell_volume 109.86026
_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 0.00105 0.62171 0.31495 1.00000
Sc2 Sc 0.99895 0.37829 0.68505 1.00000
Sc3 Sc 0.00000 0.00000 0.00000 1.00000
H1 H 0.00165 0.25664 0.40283 1.00000
H2 H 0.99835 0.74336 0.59717 1.00000
Ir1 Ir 0.50110 0.08434 0.31316 1.00000
Ir2 Ir 0.50000 0.50000 0.00000 1.00000
Ir3 Ir 0.49890 0.91566 0.68684 1.00000
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