Pa2V(FeN2)3
Alexandria ALEXAlex-ID: agm004653530 · Space group: C2/m (#12)
Basic Information
Composition
Energy & Stability
Electronic Structure
Additional Information
AB2C3D6_279_spg12
Fe3N Pa7FeN12 VN FeN
2022-06-28 08:27:55.470205
Citation
The crystal structure and related material properties of this entry were obtained from the Alexandria database (Alex-ID: agm004653530).
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 agm004653530
data_agm004653530
_cell_length_a 5.97736
_cell_length_b 5.97736
_cell_length_c 4.69440
_cell_angle_alpha 99.22766
_cell_angle_beta 99.22766
_cell_angle_gamma 124.14782
_cell_volume 130.41775
_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 0.32764 0.67236 0.00000 1.00000
Pa2 Pa 0.67236 0.32764 0.00000 1.00000
V1 V 0.00000 0.00000 0.00000 1.00000
Fe1 Fe 0.11716 0.88284 0.50000 1.00000
Fe2 Fe 0.88284 0.11716 0.50000 1.00000
Fe3 Fe 0.50000 0.50000 0.50000 1.00000
N1 N 0.90440 0.62599 0.72242 1.00000
N2 N 0.74263 0.74263 0.23529 1.00000
N3 N 0.09560 0.37401 0.27758 1.00000
N4 N 0.62599 0.90440 0.72242 1.00000
N5 N 0.25737 0.25737 0.76471 1.00000
N6 N 0.37401 0.09560 0.27758 1.00000
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