CrN2
Alexandria ALEXAlex-ID: agm005244651 · Space group: P1 (#1)
Basic Information
Composition
Energy & Stability
Electronic Structure
Additional Information
AB2_3386_spg3
CrN2
2024-10-06 04:28:24
Citation
The crystal structure and related material properties of this entry were obtained from the Alexandria database (Alex-ID: agm005244651).
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
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# CIF generated by HEAS from Alexandria entry agm005244651
data_agm005244651
_cell_length_a 5.19724
_cell_length_b 5.70294
_cell_length_c 6.59175
_cell_angle_alpha 86.15863
_cell_angle_beta 91.22274
_cell_angle_gamma 92.44098
_cell_volume 194.72720
_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
Cr1 Cr 0.19604 0.25459 0.12485 1.00000
Cr2 Cr 0.87591 0.47853 0.84632 1.00000
Cr3 Cr 0.47621 0.74991 0.09800 1.00000
Cr4 Cr 0.36459 0.48109 0.50910 1.00000
N1 N 0.35750 0.02285 0.03423 1.00000
N2 N 0.63059 0.41684 0.68968 1.00000
N3 N 0.27476 0.52810 0.00300 1.00000
N4 N 0.23566 0.23793 0.38924 1.00000
N5 N 0.49766 0.71627 0.36521 1.00000
N6 N 0.75910 0.71416 0.97778 1.00000
N7 N 0.88414 0.23147 0.03308 1.00000
N8 N 0.12916 0.55897 0.66093 1.00000
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