Ca2PaN3
Alexandria ALEXAlex-ID: agm033235797 · Space group: Fddd (#70)
Basic Information
Composition
Energy & Stability
Electronic Structure
Additional Information
AB2C3_36_spg70
Ca2PaN3
2025-01-02 18:55:45
Citation
The crystal structure and related material properties of this entry were obtained from the Alexandria database (Alex-ID: agm033235797).
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 agm033235797
data_agm033235797
_cell_length_a 11.74839
_cell_length_b 11.19350
_cell_length_c 6.11815
_cell_angle_alpha 79.61004
_cell_angle_beta 69.57772
_cell_angle_gamma 30.81224
_cell_volume 374.09416
_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
Ca1 Ca 0.99880 0.99880 0.50120 1.00000
Ca2 Ca 0.41787 0.41787 0.58213 1.00000
Ca3 Ca 0.83213 0.83213 0.66787 1.00000
Ca4 Ca 0.25120 0.25120 0.74880 1.00000
Ca5 Ca 0.74880 0.74880 0.25120 1.00000
Ca6 Ca 0.66787 0.66787 0.83213 1.00000
Ca7 Ca 0.58213 0.58213 0.41787 1.00000
Ca8 Ca 0.50120 0.50120 0.99880 1.00000
Pa1 Pa 0.91645 0.91645 0.08355 1.00000
Pa2 Pa 0.33355 0.33355 0.16645 1.00000
Pa3 Pa 0.16645 0.16645 0.33355 1.00000
Pa4 Pa 0.08355 0.08355 0.91645 1.00000
N1 N 0.66378 0.15565 0.87274 1.00000
N2 N 0.15565 0.66378 0.30783 1.00000
N3 N 0.58622 0.09435 0.37726 1.00000
N4 N 0.09435 0.58622 0.94217 1.00000
N5 N 0.46892 0.03108 0.03108 1.00000
N6 N 0.03108 0.46892 0.46892 1.00000
N7 N 0.94217 0.37726 0.09435 1.00000
N8 N 0.37726 0.94217 0.58622 1.00000
N9 N 0.30783 0.87274 0.15565 1.00000
N10 N 0.87274 0.30783 0.66378 1.00000
N11 N 0.78108 0.21892 0.21892 1.00000
N12 N 0.21892 0.78108 0.78108 1.00000
