NdDy(ThAs2)2
Alexandria ALEXAlex-ID: agm032123780 · Space group: Imma (#74)
Basic Information
Composition
Energy & Stability
Electronic Structure
Additional Information
ABC2D4_74_spg74
NdThAs2 NdTh4As5 Dy3ThAs4
2025-03-02 06:22:46
Citation
The crystal structure and related material properties of this entry were obtained from the Alexandria database (Alex-ID: agm032123780).
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 agm032123780
data_agm032123780
_cell_length_a 8.45265
_cell_length_b 8.45265
_cell_length_c 8.45265
_cell_angle_alpha 120.07592
_cell_angle_beta 119.93894
_cell_angle_gamma 89.98717
_cell_volume 426.98705
_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 0.50000 0.50000 0.50000 1.00000
Nd2 Nd 0.50000 0.00000 0.00000 1.00000
Dy1 Dy 0.00000 0.50000 0.50000 1.00000
Dy2 Dy 0.50000 0.50000 0.00000 1.00000
Th1 Th 0.00000 0.00000 0.50000 1.00000
Th2 Th 0.00000 0.50000 0.00000 1.00000
Th3 Th 0.50000 0.00000 0.50000 1.00000
Th4 Th 0.00000 0.00000 0.00000 1.00000
As1 As 0.74943 0.74777 0.00166 1.00000
As2 As 0.24610 0.74777 0.49834 1.00000
As3 As 0.75390 0.25223 0.50166 1.00000
As4 As 0.25057 0.25223 0.99834 1.00000
As5 As 0.24926 0.25384 0.50458 1.00000
As6 As 0.24926 0.74468 0.99542 1.00000
As7 As 0.75074 0.25532 0.00458 1.00000
As8 As 0.75074 0.74616 0.49542 1.00000
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