Pa2VCuN5
Alexandria ALEXAlex-ID: agm005158273 · Space group: Cmc2_1 (#36)
Basic Information
Composition
Energy & Stability
Electronic Structure
Additional Information
ABC2D5_220_spg36
Pa7N12 VN N2 Cu
2023-01-17 00:36:49.808109
Citation
The crystal structure and related material properties of this entry were obtained from the Alexandria database (Alex-ID: agm005158273).
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 agm005158273
data_agm005158273
_cell_length_a 3.25398
_cell_length_b 6.76356
_cell_length_c 9.76718
_cell_angle_alpha 90.00000
_cell_angle_beta 90.00000
_cell_angle_gamma 103.91915
_cell_volume 208.64892
_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
Pa1 Pa 0.86308 0.72615 0.80434 1.00000
Pa2 Pa 0.11694 0.23388 0.68892 1.00000
Pa3 Pa 0.13692 0.27385 0.30434 1.00000
Pa4 Pa 0.88306 0.76612 0.18892 1.00000
V1 V 0.80699 0.61398 0.50837 1.00000
V2 V 0.19301 0.38602 0.00837 1.00000
Cu1 Cu 0.52405 0.04809 0.96660 1.00000
Cu2 Cu 0.47595 0.95191 0.46660 1.00000
N1 N 0.35702 0.71403 0.00765 1.00000
N2 N 0.69603 0.39205 0.85934 1.00000
N3 N 0.49388 0.98775 0.76985 1.00000
N4 N 0.28757 0.57514 0.65551 1.00000
N5 N 0.93843 0.87686 0.56339 1.00000
N6 N 0.64298 0.28597 0.50765 1.00000
N7 N 0.30397 0.60795 0.35934 1.00000
N8 N 0.50612 0.01225 0.26985 1.00000
N9 N 0.71243 0.42486 0.15551 1.00000
N10 N 0.06157 0.12314 0.06339 1.00000
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