YCrH6
Alexandria ALEXAlex-ID: agm080298305 · Space group: P1 (#1)
Basic Information
Composition
Energy & Stability
Electronic Structure
Additional Information
ABC6_41_spg38
CrH YH3 H2
2025-06-25 19:09:43
Citation
The crystal structure and related material properties of this entry were obtained from the Alexandria database (Alex-ID: agm080298305).
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 agm080298305
data_agm080298305
_cell_length_a 3.54254
_cell_length_b 4.34248
_cell_length_c 4.29541
_cell_angle_alpha 95.40538
_cell_angle_beta 96.82310
_cell_angle_gamma 79.75988
_cell_volume 64.38399
_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 0.43791 0.44238 0.51815 1.00000
Cr1 Cr 0.06115 0.99130 0.00148 1.00000
H1 H 0.89909 0.75814 0.66798 1.00000
H2 H 0.93322 0.34578 0.21373 1.00000
H3 H 0.52232 0.11186 0.99174 1.00000
H4 H 0.37156 0.64998 0.00958 1.00000
H5 H 0.99201 0.25931 0.72930 1.00000
H6 H 0.28274 0.94124 0.36804 1.00000
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