ThNp3(PaP3)2
Alexandria ALEXAlex-ID: agm044802291 · Space group: C2/m (#12)
Basic Information
Composition
Energy & Stability
Electronic Structure
Additional Information
AB2C3D6_42_spg12
Th2NpP3 Np7PaP8 NpPa2P3
2024-12-23 09:49:40
Citation
The crystal structure and related material properties of this entry were obtained from the Alexandria database (Alex-ID: agm044802291).
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 agm044802291
data_agm044802291
_cell_length_a 6.93933
_cell_length_b 6.93933
_cell_length_c 6.90216
_cell_angle_alpha 80.35288
_cell_angle_beta 99.64712
_cell_angle_gamma 60.01238
_cell_volume 271.23226
_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
Th1 Th 0.00000 0.00000 0.00000 1.00000
Np1 Np 0.16409 0.16409 0.50000 1.00000
Np2 Np 0.83591 0.83591 0.50000 1.00000
Np3 Np 0.50000 0.50000 0.50000 1.00000
Pa1 Pa 0.33302 0.33302 0.00000 1.00000
Pa2 Pa 0.66698 0.66698 0.00000 1.00000
P1 P 0.42670 0.91473 0.25532 1.00000
P2 P 0.25705 0.74295 0.74639 1.00000
P3 P 0.57330 0.08527 0.74468 1.00000
P4 P 0.08527 0.57330 0.25532 1.00000
P5 P 0.74295 0.25705 0.25361 1.00000
P6 P 0.91473 0.42670 0.74468 1.00000
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