CsPa5N8
Alexandria ALEXAlex-ID: agm006116364 · Space group: C2/m (#12)
Basic Information
Composition
Energy & Stability
Electronic Structure
Additional Information
AB5C8_3_spg8
Pa7N12 Pa2N3 Cs
2023-08-11 05:53:28.858243
Citation
The crystal structure and related material properties of this entry were obtained from the Alexandria database (Alex-ID: agm006116364).
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 agm006116364
data_agm006116364
_cell_length_a 3.58850
_cell_length_b 8.41288
_cell_length_c 9.14227
_cell_angle_alpha 106.11157
_cell_angle_beta 101.31828
_cell_angle_gamma 90.00000
_cell_volume 259.56966
_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 0.49985 0.50010 0.99970 1.00000
Pa1 Pa 0.29946 0.68096 0.59893 1.00000
Pa2 Pa 0.70056 0.31903 0.40112 1.00000
Pa3 Pa 0.34101 0.08265 0.68201 1.00000
Pa4 Pa 0.65900 0.91728 0.31800 1.00000
Pa5 Pa 0.00002 0.00003 0.00003 1.00000
N1 N 0.22386 0.13607 0.44772 1.00000
N2 N 0.77615 0.86390 0.55231 1.00000
N3 N 0.18727 0.46867 0.37453 1.00000
N4 N 0.81278 0.53131 0.62557 1.00000
N5 N 0.08175 0.83269 0.16349 1.00000
N6 N 0.91825 0.16730 0.83650 1.00000
N7 N 0.41940 0.89685 0.83879 1.00000
N8 N 0.58064 0.10315 0.16128 1.00000
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