YH3
Alexandria ALEXAlex-ID: agm070987240 · Space group: C2/m (#12)
Basic Information
Composition
Energy & Stability
Electronic Structure
Additional Information
AB3_5150_spg2
YH3
2024-10-21 20:12:21.994562
Citation
The crystal structure and related material properties of this entry were obtained from the Alexandria database (Alex-ID: agm070987240).
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 agm070987240
data_agm070987240
_cell_length_a 4.03483
_cell_length_b 6.14861
_cell_length_c 12.10136
_cell_angle_alpha 76.55760
_cell_angle_beta 90.00896
_cell_angle_gamma 89.99622
_cell_volume 291.99310
_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 0.37478 0.28126 0.74999 1.00000
Y2 Y 0.87492 0.78123 0.75001 1.00000
Y3 Y 0.37520 0.78134 0.25000 1.00000
Y4 Y 0.87517 0.28138 0.24998 1.00000
Y5 Y 0.37478 0.02282 0.51342 1.00000
Y6 Y 0.87499 0.02281 0.01342 1.00000
Y7 Y 0.37509 0.53968 0.98657 1.00000
Y8 Y 0.87537 0.53973 0.48657 1.00000
H1 H 0.62378 0.48761 0.34640 1.00000
H2 H 0.37520 0.45589 0.18032 1.00000
H3 H 0.62595 0.07466 0.65372 1.00000
H4 H 0.37488 0.86159 0.84099 1.00000
H5 H 0.87509 0.72118 0.94415 1.00000
H6 H 0.37534 0.72122 0.44414 1.00000
H7 H 0.12186 0.07585 0.65322 1.00000
H8 H 0.87540 0.36616 0.05233 1.00000
H9 H 0.87534 0.86173 0.34100 1.00000
H10 H 0.37554 0.36615 0.55233 1.00000
H11 H 0.62679 0.48730 0.84645 1.00000
H12 H 0.62250 0.07573 0.15331 1.00000
H13 H 0.87513 0.70079 0.15903 1.00000
H14 H 0.12788 0.48694 0.34665 1.00000
H15 H 0.37468 0.70070 0.65901 1.00000
H16 H 0.87494 0.10658 0.81969 1.00000
H17 H 0.37509 0.84128 0.05586 1.00000
H18 H 0.37519 0.19628 0.94766 1.00000
H19 H 0.87488 0.19635 0.44767 1.00000
H20 H 0.87487 0.84130 0.55587 1.00000
H21 H 0.87492 0.45578 0.68032 1.00000
H22 H 0.12657 0.07500 0.15360 1.00000
H23 H 0.37520 0.10672 0.31969 1.00000
H24 H 0.12267 0.48698 0.84663 1.00000
