ScAl(H4Ru)2
Alexandria ALEXAlex-ID: agm007287829 · Space group: P1 (#1)
Basic Information
Composition
Energy & Stability
Electronic Structure
Additional Information
ABC2D8_413_spg12
AlH3Ru ScH5Ru
2025-05-27 21:44:54
Citation
The crystal structure and related material properties of this entry were obtained from the Alexandria database (Alex-ID: agm007287829).
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 agm007287829
data_agm007287829
_cell_length_a 4.33895
_cell_length_b 4.35499
_cell_length_c 6.07849
_cell_angle_alpha 73.96671
_cell_angle_beta 67.08307
_cell_angle_gamma 61.78900
_cell_volume 92.62452
_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 0.58685 0.31148 0.56643 1.00000
Al1 Al 0.00649 0.91536 0.02974 1.00000
H1 H 0.52203 0.02913 0.34222 1.00000
H2 H 0.01281 0.53673 0.32841 1.00000
H3 H 0.54455 0.48768 0.12016 1.00000
H4 H 0.45342 0.03070 0.89086 1.00000
H5 H 0.05344 0.24991 0.69747 1.00000
H6 H 0.57470 0.77551 0.62642 1.00000
H7 H 0.08060 0.78832 0.63282 1.00000
H8 H 0.06550 0.00975 0.29730 1.00000
Ru1 Ru 0.79820 0.61408 0.83263 1.00000
Ru2 Ru 0.30145 0.25132 0.13553 1.00000
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