NpU2S3
Alexandria ALEXAlex-ID: agm040897215 · Space group: C2/m (#12)
Basic Information
Composition
Energy & Stability
Electronic Structure
Additional Information
AB2C3_32_spg12
NpU3S4 Np4US5
2024-10-16 03:28:40.082568
Citation
The crystal structure and related material properties of this entry were obtained from the Alexandria database (Alex-ID: agm040897215).
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 agm040897215
data_agm040897215
_cell_length_a 8.54603
_cell_length_b 8.54603
_cell_length_c 7.93025
_cell_angle_alpha 79.84952
_cell_angle_beta 79.84952
_cell_angle_gamma 25.56504
_cell_volume 245.82295
_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
Np1 Np 0.83490 0.83490 0.84024 1.00000
Np2 Np 0.16510 0.16510 0.15976 1.00000
U1 U 0.50000 0.50000 0.00000 1.00000
U2 U 0.83306 0.83306 0.34223 1.00000
U3 U 0.16694 0.16694 0.65777 1.00000
U4 U 0.50000 0.50000 0.50000 1.00000
S1 S 0.33359 0.33359 0.58982 1.00000
S2 S 0.66762 0.66762 0.91068 1.00000
S3 S 0.66641 0.66641 0.41018 1.00000
S4 S 0.99939 0.99939 0.25029 1.00000
S5 S 0.00061 0.00061 0.74971 1.00000
S6 S 0.33238 0.33238 0.08932 1.00000
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