ThNb3(CrN3)2
Alexandria ALEXAlex-ID: agm040256365 · Space group: C2/m (#12)
Basic Information
Composition
Energy & Stability
Electronic Structure
Additional Information
AB2C3D6_1_spg12
Th3CrN6 NbN Cr2N CrN
2024-08-08 02:01:02.259985
Citation
The crystal structure and related material properties of this entry were obtained from the Alexandria database (Alex-ID: agm040256365).
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 agm040256365
data_agm040256365
_cell_length_a 5.49534
_cell_length_b 5.49534
_cell_length_c 5.66137
_cell_angle_alpha 80.70193
_cell_angle_beta 80.70193
_cell_angle_gamma 120.28486
_cell_volume 139.64324
_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
Th1 Th 0.00000 0.00000 0.00000 1.00000
Nb1 Nb 0.82155 0.17845 0.50000 1.00000
Nb2 Nb 0.17845 0.82155 0.50000 1.00000
Nb3 Nb 0.50000 0.50000 0.50000 1.00000
Cr1 Cr 0.66250 0.33750 0.00000 1.00000
Cr2 Cr 0.33750 0.66250 0.00000 1.00000
N1 N 0.55603 0.91899 0.25065 1.00000
N2 N 0.71977 0.71977 0.75238 1.00000
N3 N 0.44397 0.08101 0.74935 1.00000
N4 N 0.91899 0.55603 0.25065 1.00000
N5 N 0.28023 0.28023 0.24762 1.00000
N6 N 0.08101 0.44397 0.74935 1.00000
Get direct link