NbCr2N3
Alexandria ALEXAlex-ID: agm032803384 · Space group: Fddd (#70)
Basic Information
Composition
Energy & Stability
Electronic Structure
Additional Information
AB2C3_36_spg70
CrN NbN
2024-08-08 01:48:41.918116
Citation
The crystal structure and related material properties of this entry were obtained from the Alexandria database (Alex-ID: agm032803384).
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 agm032803384
data_agm032803384
_cell_length_a 10.00390
_cell_length_b 9.52910
_cell_length_c 5.21475
_cell_angle_alpha 79.61252
_cell_angle_beta 69.54174
_cell_angle_gamma 30.84574
_cell_volume 231.26500
_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 0.08362 0.08362 0.91638 1.00000
Nb2 Nb 0.16638 0.16638 0.33362 1.00000
Nb3 Nb 0.33362 0.33362 0.16638 1.00000
Nb4 Nb 0.91638 0.91638 0.08362 1.00000
Cr1 Cr 0.49909 0.49909 0.00091 1.00000
Cr2 Cr 0.58473 0.58473 0.41527 1.00000
Cr3 Cr 0.66527 0.66527 0.83473 1.00000
Cr4 Cr 0.75091 0.75091 0.24909 1.00000
Cr5 Cr 0.24909 0.24909 0.75091 1.00000
Cr6 Cr 0.83473 0.83473 0.66527 1.00000
Cr7 Cr 0.41527 0.41527 0.58473 1.00000
Cr8 Cr 0.00091 0.00091 0.49909 1.00000
N1 N 0.34813 0.81154 0.16915 1.00000
N2 N 0.81154 0.34813 0.67118 1.00000
N3 N 0.90187 0.43846 0.08085 1.00000
N4 N 0.43846 0.90187 0.57882 1.00000
N5 N 0.51475 0.98525 0.98525 1.00000
N6 N 0.98525 0.51475 0.51475 1.00000
N7 N 0.57882 0.08085 0.43846 1.00000
N8 N 0.08085 0.57882 0.90187 1.00000
N9 N 0.67118 0.16915 0.81154 1.00000
N10 N 0.16915 0.67118 0.34813 1.00000
N11 N 0.73525 0.26475 0.26475 1.00000
N12 N 0.26475 0.73525 0.73525 1.00000
