CrN2
Alexandria ALEXAlex-ID: agm005228638 · Space group: C2 (#5)
Basic Information
Composition
Energy & Stability
Electronic Structure
Additional Information
AB2_2078_spg9
CrN2
2024-10-06 04:23:10
Citation
The crystal structure and related material properties of this entry were obtained from the Alexandria database (Alex-ID: agm005228638).
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 agm005228638
data_agm005228638
_cell_length_a 5.86228
_cell_length_b 5.86228
_cell_length_c 5.98286
_cell_angle_alpha 89.20602
_cell_angle_beta 89.20602
_cell_angle_gamma 101.66228
_cell_volume 201.31546
_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 0.27966 0.28035 0.25471 1.00000
Cr2 Cr 0.71965 0.72034 0.74529 1.00000
Cr3 Cr 0.84583 0.60315 0.24542 1.00000
Cr4 Cr 0.39685 0.15417 0.75458 1.00000
N1 N 0.24036 0.12572 0.50834 1.00000
N2 N 0.87428 0.75964 0.49166 1.00000
N3 N 0.07471 0.44369 0.25036 1.00000
N4 N 0.55631 0.92529 0.74964 1.00000
N5 N 0.24599 0.12065 0.00923 1.00000
N6 N 0.87935 0.75401 0.99077 1.00000
N7 N 0.56111 0.42632 0.75011 1.00000
N8 N 0.57368 0.43889 0.24989 1.00000
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