Nd2ThAs3
Alexandria ALEXAlex-ID: agm034881965 · Space group: Fddd (#70)
Basic Information
Composition
Energy & Stability
Electronic Structure
Additional Information
AB2C3_36_spg70
Nd2ThAs3
2024-12-15 14:28:29
Citation
The crystal structure and related material properties of this entry were obtained from the Alexandria database (Alex-ID: agm034881965).
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 agm034881965
data_agm034881965
_cell_length_a 14.16758
_cell_length_b 13.50875
_cell_length_c 7.38504
_cell_angle_alpha 79.51631
_cell_angle_beta 69.64910
_cell_angle_gamma 30.83460
_cell_volume 658.91536
_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 0.99947 0.99947 0.50053 1.00000
Nd2 Nd 0.41708 0.41708 0.58292 1.00000
Nd3 Nd 0.83292 0.83292 0.66708 1.00000
Nd4 Nd 0.25053 0.25053 0.74947 1.00000
Nd5 Nd 0.74947 0.74947 0.25053 1.00000
Nd6 Nd 0.66708 0.66708 0.83292 1.00000
Nd7 Nd 0.58292 0.58292 0.41708 1.00000
Nd8 Nd 0.50053 0.50053 0.99947 1.00000
Th1 Th 0.91657 0.91657 0.08343 1.00000
Th2 Th 0.33343 0.33343 0.16657 1.00000
Th3 Th 0.16657 0.16657 0.33343 1.00000
Th4 Th 0.08343 0.08343 0.91657 1.00000
As1 As 0.66605 0.16602 0.83711 1.00000
As2 As 0.16602 0.66605 0.33082 1.00000
As3 As 0.58395 0.08398 0.41289 1.00000
As4 As 0.08398 0.58395 0.91918 1.00000
As5 As 0.49691 0.00309 0.00309 1.00000
As6 As 0.00309 0.49691 0.49691 1.00000
As7 As 0.91918 0.41289 0.08398 1.00000
As8 As 0.41289 0.91918 0.58395 1.00000
As9 As 0.33082 0.83711 0.16602 1.00000
As10 As 0.83711 0.33082 0.66605 1.00000
As11 As 0.75309 0.24691 0.24691 1.00000
As12 As 0.24691 0.75309 0.75309 1.00000
