YPa2Ru3
Alexandria ALEXAlex-ID: agm015709078 · Space group: P-1 (#2)
Basic Information
Composition
Energy & Stability
Electronic Structure
Additional Information
AB2C3_682_spg14
Y2PaRu3 PaRu
2024-12-09 23:59:19
Citation
The crystal structure and related material properties of this entry were obtained from the Alexandria database (Alex-ID: agm015709078).
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 agm015709078
data_agm015709078
_cell_length_a 5.40558
_cell_length_b 7.30981
_cell_length_c 13.55846
_cell_angle_alpha 90.83068
_cell_angle_beta 89.62019
_cell_angle_gamma 111.31235
_cell_volume 499.05487
_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 0.22600 0.43574 0.07825 1.00000
Y2 Y 0.21830 0.93210 0.42940 1.00000
Y3 Y 0.78170 0.06790 0.57060 1.00000
Y4 Y 0.77400 0.56426 0.92175 1.00000
Pa1 Pa 0.22138 0.43468 0.76443 1.00000
Pa2 Pa 0.21557 0.93435 0.73870 1.00000
Pa3 Pa 0.21800 0.44126 0.40836 1.00000
Pa4 Pa 0.21171 0.93978 0.08475 1.00000
Pa5 Pa 0.78829 0.06022 0.91525 1.00000
Pa6 Pa 0.78200 0.55874 0.59164 1.00000
Pa7 Pa 0.78443 0.06565 0.26130 1.00000
Pa8 Pa 0.77862 0.56532 0.23557 1.00000
Ru1 Ru 0.27692 0.67005 0.59392 1.00000
Ru2 Ru 0.29211 0.17101 0.90996 1.00000
Ru3 Ru 0.34396 0.75443 0.91112 1.00000
Ru4 Ru 0.36112 0.26450 0.59120 1.00000
Ru5 Ru 0.28205 0.73383 0.24309 1.00000
Ru6 Ru 0.28967 0.18786 0.25764 1.00000
Ru7 Ru 0.71033 0.81214 0.74236 1.00000
Ru8 Ru 0.71795 0.26617 0.75691 1.00000
Ru9 Ru 0.63888 0.73550 0.40880 1.00000
Ru10 Ru 0.65604 0.24557 0.08888 1.00000
Ru11 Ru 0.70789 0.82899 0.09004 1.00000
Ru12 Ru 0.72308 0.32995 0.40608 1.00000
