Nb(CrN2)6
Alexandria ALEXAlex-ID: agm067242573 · Space group: R-3 (#148)
Basic Information
Composition
Energy & Stability
Electronic Structure
Additional Information
AB6C12_2_spg148
Nb5N6 CrN2 CrN
2024-08-08 01:13:22.686214
Citation
The crystal structure and related material properties of this entry were obtained from the Alexandria database (Alex-ID: agm067242573).
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 agm067242573
data_agm067242573
_cell_length_a 5.86527
_cell_length_b 5.86527
_cell_length_c 5.86527
_cell_angle_alpha 93.25861
_cell_angle_beta 93.25861
_cell_angle_gamma 93.25861
_cell_volume 200.75574
_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
Nb1 Nb 0.00000 0.00000 0.00000 1.00000
Cr1 Cr 0.06100 0.30260 0.51435 1.00000
Cr2 Cr 0.69740 0.48565 0.93900 1.00000
Cr3 Cr 0.48565 0.93900 0.69740 1.00000
Cr4 Cr 0.93900 0.69740 0.48565 1.00000
Cr5 Cr 0.30260 0.51435 0.06100 1.00000
Cr6 Cr 0.51435 0.06100 0.30260 1.00000
N1 N 0.35023 0.16199 0.52951 1.00000
N2 N 0.16199 0.52951 0.35023 1.00000
N3 N 0.52951 0.35023 0.16199 1.00000
N4 N 0.64977 0.83801 0.47049 1.00000
N5 N 0.83801 0.47049 0.64977 1.00000
N6 N 0.47049 0.64977 0.83801 1.00000
N7 N 0.10942 0.86487 0.68741 1.00000
N8 N 0.31259 0.89058 0.13513 1.00000
N9 N 0.13513 0.31259 0.89058 1.00000
N10 N 0.89058 0.13513 0.31259 1.00000
N11 N 0.68741 0.10942 0.86487 1.00000
N12 N 0.86487 0.68741 0.10942 1.00000
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