Na3Ti(CrN3)2
Alexandria ALEXAlex-ID: agm045234655 · Space group: P-1 (#2)
Basic Information
Composition
Energy & Stability
Electronic Structure
Additional Information
AB2C3D6_1_spg12
Na15Cr7N19 NaCrN2 NaTi3N4 NaN3
2024-08-08 02:20:13.988133
Citation
The crystal structure and related material properties of this entry were obtained from the Alexandria database (Alex-ID: agm045234655).
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 agm045234655
data_agm045234655
_cell_length_a 5.15521
_cell_length_b 5.15170
_cell_length_c 5.91129
_cell_angle_alpha 72.87252
_cell_angle_beta 81.47182
_cell_angle_gamma 60.13559
_cell_volume 130.10665
_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
Na1 Na 0.66903 0.17853 0.49959 1.00000
Na2 Na 0.33097 0.82147 0.50041 1.00000
Na3 Na 0.00000 0.50000 0.50000 1.00000
Ti1 Ti 0.00000 0.00000 0.00000 1.00000
Cr1 Cr 0.33573 0.31122 0.06083 1.00000
Cr2 Cr 0.66427 0.68878 0.93917 1.00000
N1 N 0.66639 0.41283 0.80963 1.00000
N2 N 0.01797 0.26751 0.19103 1.00000
N3 N 0.33361 0.58717 0.19037 1.00000
N4 N 0.34948 0.04744 0.80809 1.00000
N5 N 0.98203 0.73249 0.80897 1.00000
N6 N 0.65052 0.95256 0.19191 1.00000
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