CeNp2(PaS2)3
Alexandria ALEXAlex-ID: agm034678416 · Space group: C2/m (#12)
Basic Information
Composition
Energy & Stability
Electronic Structure
Additional Information
AB2C3D6_28_spg12
NpPa5S6 NpPaS2 CeS
2024-11-09 04:02:39.062392
Citation
The crystal structure and related material properties of this entry were obtained from the Alexandria database (Alex-ID: agm034678416).
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 agm034678416
data_agm034678416
_cell_length_a 8.74664
_cell_length_b 8.74664
_cell_length_c 7.84267
_cell_angle_alpha 76.81853
_cell_angle_beta 76.81853
_cell_angle_gamma 25.77627
_cell_volume 253.67250
_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
Ce1 Ce 0.50000 0.50000 0.00000 1.00000
Np1 Np 0.83314 0.83314 0.33276 1.00000
Np2 Np 0.16686 0.16686 0.66724 1.00000
Pa1 Pa 0.50000 0.50000 0.50000 1.00000
Pa2 Pa 0.83390 0.83390 0.83177 1.00000
Pa3 Pa 0.16610 0.16610 0.16823 1.00000
S1 S 0.33187 0.33187 0.08589 1.00000
S2 S 0.66777 0.66777 0.42082 1.00000
S3 S 0.66813 0.66813 0.91411 1.00000
S4 S 0.00116 0.00116 0.74571 1.00000
S5 S 0.99884 0.99884 0.25429 1.00000
S6 S 0.33223 0.33223 0.57918 1.00000
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