Y2CrH5
Alexandria ALEXAlex-ID: agm006396155 · Space group: I4mm (#107)
Basic Information
Composition
Energy & Stability
Electronic Structure
Additional Information
AB2C5_414_spg107
YH3 Cr YH2
2024-03-15 12:24:47
Citation
The crystal structure and related material properties of this entry were obtained from the Alexandria database (Alex-ID: agm006396155).
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 agm006396155
data_agm006396155
_cell_length_a 4.92660
_cell_length_b 4.92728
_cell_length_c 4.93900
_cell_angle_alpha 59.96188
_cell_angle_beta 59.95723
_cell_angle_gamma 60.16913
_cell_volume 84.83299
_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
Y1 Y 0.75002 0.69430 0.74996 1.00000
Y2 Y 0.25002 0.19430 0.24993 1.00000
Cr1 Cr 0.99939 0.94374 0.00062 1.00000
H1 H 0.24130 0.69207 0.25249 1.00000
H2 H 0.74767 0.18599 0.25213 1.00000
H3 H 0.24630 0.19009 0.75368 1.00000
H4 H 0.74730 0.18531 0.75886 1.00000
H5 H 0.24100 0.69119 0.75933 1.00000
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