VCuN2
Alexandria ALEXAlex-ID: agm005226899 · Space group: Pna2_1 (#33)
Basic Information
Composition
Energy & Stability
Electronic Structure
Additional Information
ABC2_123_spg33
N2 Cu VN
2023-05-07 07:52:08.742989
Citation
The crystal structure and related material properties of this entry were obtained from the Alexandria database (Alex-ID: agm005226899).
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 agm005226899
data_agm005226899
_cell_length_a 5.30957
_cell_length_b 5.33402
_cell_length_c 6.26934
_cell_angle_alpha 90.00000
_cell_angle_beta 90.00000
_cell_angle_gamma 90.00000
_cell_volume 177.55621
_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
V1 V 0.98953 0.58163 0.38214 1.00000
V2 V 0.48953 0.41837 0.61786 1.00000
V3 V 0.48953 0.91837 0.88214 1.00000
V4 V 0.98953 0.08163 0.11786 1.00000
Cu1 Cu 0.02181 0.59694 0.86442 1.00000
Cu2 Cu 0.52181 0.40306 0.13558 1.00000
Cu3 Cu 0.52181 0.90306 0.36442 1.00000
Cu4 Cu 0.02181 0.09694 0.63558 1.00000
N1 N 0.33929 0.56720 0.38736 1.00000
N2 N 0.83929 0.43280 0.61264 1.00000
N3 N 0.83929 0.93280 0.88736 1.00000
N4 N 0.33929 0.06720 0.11264 1.00000
N5 N 0.39937 0.58441 0.86383 1.00000
N6 N 0.89937 0.41559 0.13617 1.00000
N7 N 0.89937 0.91559 0.36383 1.00000
N8 N 0.39937 0.08441 0.63617 1.00000
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