CeSc(PN3)2
Alexandria ALEXAlex-ID: agm017290373 · Space group: C2/c (#15)
Basic Information
Composition
Energy & Stability
Electronic Structure
Additional Information
ABC2D6_13_spg15
Ce2PN4 N2 ScN P3N5
2024-12-19 10:48:42
Citation
The crystal structure and related material properties of this entry were obtained from the Alexandria database (Alex-ID: agm017290373).
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 agm017290373
data_agm017290373
_cell_length_a 6.78760
_cell_length_b 6.78760
_cell_length_c 5.32465
_cell_angle_alpha 79.48588
_cell_angle_beta 100.51412
_cell_angle_gamma 93.84502
_cell_volume 237.00136
_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 0.18550 0.18550 0.25000 1.00000
Ce2 Ce 0.81450 0.81450 0.75000 1.00000
Sc1 Sc 0.58953 0.58953 0.25000 1.00000
Sc2 Sc 0.41047 0.41047 0.75000 1.00000
P1 P 0.87330 0.30166 0.73188 1.00000
P2 P 0.30166 0.87330 0.76812 1.00000
P3 P 0.12670 0.69834 0.26812 1.00000
P4 P 0.69834 0.12670 0.23188 1.00000
N1 N 0.63084 0.89446 0.32524 1.00000
N2 N 0.89446 0.63084 0.17476 1.00000
N3 N 0.36916 0.10554 0.67476 1.00000
N4 N 0.10554 0.36916 0.82524 1.00000
N5 N 0.86759 0.17098 0.49302 1.00000
N6 N 0.17098 0.86759 0.00698 1.00000
N7 N 0.13241 0.82902 0.50698 1.00000
N8 N 0.82902 0.13241 0.99302 1.00000
N9 N 0.52054 0.28384 0.15324 1.00000
N10 N 0.28384 0.52054 0.34676 1.00000
N11 N 0.47946 0.71616 0.84676 1.00000
N12 N 0.71616 0.47946 0.65324 1.00000
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