Pu3ScN4
Alexandria ALEXAlex-ID: agm006088067 · Space group: P2/c (#13)
Basic Information
Composition
Energy & Stability
Electronic Structure
Additional Information
AB3C4_13_spg13
ScN PuN
2023-10-02 08:56:21.184745
Citation
The crystal structure and related material properties of this entry were obtained from the Alexandria database (Alex-ID: agm006088067).
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 agm006088067
data_agm006088067
_cell_length_a 5.91712
_cell_length_b 5.90756
_cell_length_c 6.79746
_cell_angle_alpha 90.00000
_cell_angle_beta 90.00000
_cell_angle_gamma 109.22507
_cell_volume 224.35911
_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
Sc1 Sc 0.75000 0.00000 0.87747 1.00000
Sc2 Sc 0.25000 0.00000 0.12253 1.00000
N1 N 0.99085 0.23894 0.62311 1.00000
N2 N 0.49890 0.24169 0.88461 1.00000
N3 N 0.49085 0.23894 0.37689 1.00000
N4 N 0.99890 0.24169 0.11539 1.00000
N5 N 0.00110 0.75831 0.88461 1.00000
N6 N 0.50915 0.76106 0.62311 1.00000
N7 N 0.50110 0.75831 0.11539 1.00000
N8 N 0.00915 0.76106 0.37689 1.00000
Pu1 Pu 0.75000 0.00000 0.37060 1.00000
Pu2 Pu 0.25000 0.00000 0.62940 1.00000
Pu3 Pu 0.75000 0.50000 0.62781 1.00000
Pu4 Pu 0.75000 0.50000 0.12286 1.00000
Pu5 Pu 0.25000 0.50000 0.37219 1.00000
Pu6 Pu 0.25000 0.50000 0.87714 1.00000
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