ScH6Ir5
Alexandria ALEXAlex-ID: agm006573386 · Space group: P-1 (#2)
Basic Information
Composition
Energy & Stability
Electronic Structure
Additional Information
AB5C6_290_spg2
ScH6Ir Ir
2024-02-28 19:49:04.165649
Citation
The crystal structure and related material properties of this entry were obtained from the Alexandria database (Alex-ID: agm006573386).
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 agm006573386
data_agm006573386
_cell_length_a 5.05627
_cell_length_b 5.32377
_cell_length_c 5.01411
_cell_angle_alpha 75.43082
_cell_angle_beta 59.03540
_cell_angle_gamma 78.84354
_cell_volume 111.68058
_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 0.00000 0.00000 1.00000
H1 H 0.37719 0.80767 0.61261 1.00000
H2 H 0.98202 0.39612 0.18521 1.00000
H3 H 0.92532 0.15810 0.60666 1.00000
H4 H 0.07468 0.84190 0.39334 1.00000
H5 H 0.01798 0.60388 0.81479 1.00000
H6 H 0.62281 0.19233 0.38739 1.00000
Ir1 Ir 0.63542 0.53315 0.16775 1.00000
Ir2 Ir 0.37002 0.05484 0.29292 1.00000
Ir3 Ir 0.00000 0.50000 0.50000 1.00000
Ir4 Ir 0.62998 0.94516 0.70708 1.00000
Ir5 Ir 0.36458 0.46685 0.83225 1.00000
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