YSc2H7
Alexandria ALEXAlex-ID: agm006196885 · Space group: I4mm (#107)
Basic Information
Composition
Energy & Stability
Electronic Structure
Additional Information
AB2C7_967_spg107
YH3 ScH2
2023-12-05 07:48:01
Citation
The crystal structure and related material properties of this entry were obtained from the Alexandria database (Alex-ID: agm006196885).
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 agm006196885
data_agm006196885
_cell_length_a 4.88782
_cell_length_b 3.45000
_cell_length_c 9.16976
_cell_angle_alpha 124.32124
_cell_angle_beta 74.49227
_cell_angle_gamma 135.15435
_cell_volume 87.70120
_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 0.23302 0.64421 0.66593 1.00000
Sc2 Sc 0.57592 0.02007 0.35425 1.00000
H1 H 0.08157 0.03452 0.36084 1.00000
H2 H 0.16071 0.85504 0.52135 1.00000
H3 H 0.31284 0.46471 0.82628 1.00000
H4 H 0.99406 0.19104 0.18992 1.00000
H5 H 0.66049 0.85468 0.52125 1.00000
H6 H 0.49503 0.19260 0.19006 1.00000
H7 H 0.81298 0.46411 0.82600 1.00000
Y1 Y 0.90578 0.33640 0.01229 1.00000
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