Ca3Os3N5
Alexandria ALEXAlex-ID: agm005240880 · Space group: P-1 (#2)
Basic Information
Composition
Energy & Stability
Electronic Structure
Additional Information
A3B3C5_20_spg2
Ca3OsN3 CaN6 Os
2023-05-09 02:52:06.689929
Citation
The crystal structure and related material properties of this entry were obtained from the Alexandria database (Alex-ID: agm005240880).
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 agm005240880
data_agm005240880
_cell_length_a 6.03622
_cell_length_b 6.75758
_cell_length_c 8.22048
_cell_angle_alpha 99.12710
_cell_angle_beta 107.60390
_cell_angle_gamma 91.84906
_cell_volume 314.41678
_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 0.79001 0.49102 0.60669 1.00000
Ca2 Ca 0.20999 0.50898 0.39331 1.00000
Ca3 Ca 0.63924 0.89531 0.84468 1.00000
Ca4 Ca 0.36076 0.10469 0.15532 1.00000
Ca5 Ca 0.63769 0.66106 0.17694 1.00000
Ca6 Ca 0.36231 0.33894 0.82306 1.00000
Os1 Os 0.92513 0.32592 0.00085 1.00000
Os2 Os 0.07487 0.67408 0.99915 1.00000
Os3 Os 0.70965 0.00514 0.49398 1.00000
Os4 Os 0.29035 0.99486 0.50602 1.00000
Os5 Os 0.10593 0.89275 0.75402 1.00000
Os6 Os 0.89407 0.10725 0.24598 1.00000
N1 N 0.03531 0.11215 0.88422 1.00000
N2 N 0.96469 0.88785 0.11578 1.00000
N3 N 0.99573 0.79010 0.50023 1.00000
N4 N 0.00427 0.20990 0.49977 1.00000
N5 N 0.73126 0.53557 0.88954 1.00000
N6 N 0.26874 0.46443 0.11046 1.00000
N7 N 0.51020 0.77886 0.51491 1.00000
N8 N 0.48980 0.22114 0.48509 1.00000
N9 N 0.34169 0.78377 0.94191 1.00000
N10 N 0.65831 0.21623 0.05809 1.00000
