NdYAs2
Alexandria ALEXAlex-ID: agm083679984 · Space group: P-1 (#2)
Basic Information
Composition
Energy & Stability
Electronic Structure
Additional Information
ABC2_12496_spg2
YAs NdAs
2025-02-22 02:45:33
Citation
The crystal structure and related material properties of this entry were obtained from the Alexandria database (Alex-ID: agm083679984).
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 agm083679984
data_agm083679984
_cell_length_a 7.26938
_cell_length_b 9.39688
_cell_length_c 10.29023
_cell_angle_alpha 111.43069
_cell_angle_beta 90.02204
_cell_angle_gamma 104.96355
_cell_volume 628.61640
_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
Nd1 Nd 0.04060 0.87311 0.29415 1.00000
Nd2 Nd 0.95940 0.12689 0.70585 1.00000
Nd3 Nd 0.87433 0.37537 0.12629 1.00000
Nd4 Nd 0.12567 0.62463 0.87371 1.00000
Nd5 Nd 0.70829 0.87543 0.95639 1.00000
Nd6 Nd 0.29171 0.12457 0.04361 1.00000
Y1 Y 0.62455 0.12539 0.37615 1.00000
Y2 Y 0.37545 0.87461 0.62385 1.00000
Y3 Y 0.79156 0.62550 0.54015 1.00000
Y4 Y 0.20844 0.37450 0.45985 1.00000
Y5 Y 0.45727 0.62334 0.21067 1.00000
Y6 Y 0.54273 0.37666 0.78933 1.00000
As1 As 0.87114 0.37624 0.62024 1.00000
As2 As 0.95670 0.12719 0.21429 1.00000
As3 As 0.04330 0.87281 0.78571 1.00000
As4 As 0.12886 0.62376 0.37976 1.00000
As5 As 0.21595 0.37781 0.95940 1.00000
As6 As 0.45991 0.62257 0.70237 1.00000
As7 As 0.54009 0.37743 0.29763 1.00000
As8 As 0.78405 0.62219 0.04060 1.00000
As9 As 0.62093 0.12604 0.87011 1.00000
As10 As 0.70045 0.87198 0.45744 1.00000
As11 As 0.29955 0.12802 0.54256 1.00000
As12 As 0.37907 0.87396 0.12989 1.00000
