PmPa(PN3)2
Alexandria ALEXAlex-ID: agm013407635 · Space group: C2/c (#15)
Basic Information
Composition
Energy & Stability
Electronic Structure
Additional Information
ABC2D6_13_spg15
PmPa(PN3)2
2024-12-31 13:14:10
Citation
The crystal structure and related material properties of this entry were obtained from the Alexandria database (Alex-ID: agm013407635).
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 agm013407635
data_agm013407635
_cell_length_a 7.03169
_cell_length_b 7.03169
_cell_length_c 5.40622
_cell_angle_alpha 80.20148
_cell_angle_beta 99.79852
_cell_angle_gamma 91.81265
_cell_volume 259.56604
_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
Pm1 Pm 0.16010 0.16010 0.75000 1.00000
Pm2 Pm 0.83990 0.83990 0.25000 1.00000
Pa1 Pa 0.61385 0.61385 0.75000 1.00000
Pa2 Pa 0.38615 0.38615 0.25000 1.00000
P1 P 0.87126 0.29704 0.23339 1.00000
P2 P 0.29704 0.87126 0.26661 1.00000
P3 P 0.12874 0.70296 0.76661 1.00000
P4 P 0.70296 0.12874 0.73339 1.00000
N1 N 0.63816 0.90822 0.82129 1.00000
N2 N 0.90822 0.63816 0.67871 1.00000
N3 N 0.36184 0.09178 0.17871 1.00000
N4 N 0.09178 0.36184 0.32129 1.00000
N5 N 0.86929 0.17771 0.98483 1.00000
N6 N 0.17771 0.86929 0.51517 1.00000
N7 N 0.13071 0.82229 0.01517 1.00000
N8 N 0.82229 0.13071 0.48483 1.00000
N9 N 0.52958 0.28820 0.65791 1.00000
N10 N 0.28820 0.52958 0.84209 1.00000
N11 N 0.47042 0.71180 0.34209 1.00000
N12 N 0.71180 0.47042 0.15791 1.00000
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