Np4Fe2S5O4
Alexandria ALEXAlex-ID: agm009604440 · Space group: Cm (#8)
Basic Information
Composition
Energy & Stability
Electronic Structure
Additional Information
A2B4C4D5_1_spg1
NpO2 FeS Np2S3
2024-03-18 00:43:42.216926
Citation
The crystal structure and related material properties of this entry were obtained from the Alexandria database (Alex-ID: agm009604440).
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 agm009604440
data_agm009604440
_cell_length_a 10.07754
_cell_length_b 10.07754
_cell_length_c 7.69436
_cell_angle_alpha 78.49058
_cell_angle_beta 78.49058
_cell_angle_gamma 21.91574
_cell_volume 285.57025
_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 0.85750 0.85750 0.70157 1.00000
Np2 Np 0.85106 0.85106 0.20591 1.00000
Np3 Np 0.22084 0.22084 0.52569 1.00000
Np4 Np 0.22352 0.22352 0.01912 1.00000
Fe1 Fe 0.53613 0.53613 0.41966 1.00000
Fe2 Fe 0.53752 0.53752 0.80496 1.00000
S1 S 0.65453 0.65453 0.81884 1.00000
S2 S 0.65481 0.65481 0.29595 1.00000
S3 S 0.41833 0.41833 0.40211 1.00000
S4 S 0.41791 0.41791 0.93899 1.00000
S5 S 0.02260 0.02260 0.61732 1.00000
O1 O 0.28967 0.28967 0.73600 1.00000
O2 O 0.28449 0.28449 0.24144 1.00000
O3 O 0.78580 0.78580 0.49126 1.00000
O4 O 0.78835 0.78835 0.98586 1.00000
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