Y3P2H
Alexandria ALEXAlex-ID: agm006405073 · Space group: Pnma (#62)
Basic Information
Composition
Energy & Stability
Electronic Structure
Additional Information
AB2C3_2152_spg62
Y6P5 Y YH2
2024-04-22 11:26:10.003492
Citation
The crystal structure and related material properties of this entry were obtained from the Alexandria database (Alex-ID: agm006405073).
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 agm006405073
data_agm006405073
_cell_length_a 3.95273
_cell_length_b 7.78015
_cell_length_c 15.43736
_cell_angle_alpha 90.00000
_cell_angle_beta 90.00000
_cell_angle_gamma 90.00000
_cell_volume 474.74292
_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 0.25000 0.32502 0.27646 1.00000
Y2 Y 0.75000 0.67498 0.72354 1.00000
Y3 Y 0.75000 0.17498 0.77646 1.00000
Y4 Y 0.25000 0.82502 0.22354 1.00000
Y5 Y 0.75000 0.01298 0.40061 1.00000
Y6 Y 0.25000 0.98702 0.59939 1.00000
Y7 Y 0.25000 0.48702 0.90061 1.00000
Y8 Y 0.75000 0.51298 0.09939 1.00000
Y9 Y 0.25000 0.12731 0.07085 1.00000
Y10 Y 0.75000 0.87269 0.92915 1.00000
Y11 Y 0.75000 0.37269 0.57085 1.00000
Y12 Y 0.25000 0.62731 0.42915 1.00000
P1 P 0.25000 0.24619 0.46118 1.00000
P2 P 0.75000 0.75381 0.53882 1.00000
P3 P 0.75000 0.25381 0.96118 1.00000
P4 P 0.25000 0.74619 0.03882 1.00000
P5 P 0.75000 0.09372 0.21655 1.00000
P6 P 0.25000 0.90628 0.78345 1.00000
P7 P 0.25000 0.40628 0.71655 1.00000
P8 P 0.75000 0.59372 0.28345 1.00000
H1 H 0.25000 0.38409 0.13408 1.00000
H2 H 0.75000 0.61591 0.86592 1.00000
H3 H 0.75000 0.11591 0.63408 1.00000
H4 H 0.25000 0.88409 0.36592 1.00000
