Cs3Ca2NpO6
Alexandria ALEXAlex-ID: agm004626164 · Space group: C2/m (#12)
Basic Information
Composition
Energy & Stability
Electronic Structure
Additional Information
AB2C3D6_175_spg12
Cs4NpO5 CaO Cs NpO2
2022-06-28 09:28:20.785883
Citation
The crystal structure and related material properties of this entry were obtained from the Alexandria database (Alex-ID: agm004626164).
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 agm004626164
data_agm004626164
_cell_length_a 6.21463
_cell_length_b 6.21463
_cell_length_c 7.15567
_cell_angle_alpha 98.26027
_cell_angle_beta 98.26027
_cell_angle_gamma 119.95946
_cell_volume 229.35091
_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
Cs1 Cs 0.16965 0.83035 0.50000 1.00000
Cs2 Cs 0.83035 0.16965 0.50000 1.00000
Cs3 Cs 0.50000 0.50000 0.50000 1.00000
Ca1 Ca 0.33365 0.66635 0.00000 1.00000
Ca2 Ca 0.66635 0.33365 0.00000 1.00000
Np1 Np 0.00000 0.00000 0.00000 1.00000
O1 O 0.94443 0.64500 0.83459 1.00000
O2 O 0.75566 0.75566 0.16957 1.00000
O3 O 0.05557 0.35500 0.16541 1.00000
O4 O 0.64500 0.94443 0.83459 1.00000
O5 O 0.24434 0.24434 0.83043 1.00000
O6 O 0.35500 0.05557 0.16541 1.00000
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