Ca3TiN3
Alexandria ALEXAlex-ID: agm005290785 · Space group: P6_3/m (#176)
Basic Information
Composition
Energy & Stability
Electronic Structure
Additional Information
AB3C3_42_spg176
Ti6N5 Ca4TiN4 Ca
2023-05-06 17:48:59.065776
Citation
The crystal structure and related material properties of this entry were obtained from the Alexandria database (Alex-ID: agm005290785).
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 agm005290785
data_agm005290785
_cell_length_a 7.52160
_cell_length_b 7.52160
_cell_length_c 4.98446
_cell_angle_alpha 90.00000
_cell_angle_beta 90.00000
_cell_angle_gamma 120.00000
_cell_volume 244.21335
_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
Ca1 Ca 0.90877 0.65210 0.25000 1.00000
Ca2 Ca 0.74333 0.09123 0.25000 1.00000
Ca3 Ca 0.34790 0.25667 0.25000 1.00000
Ca4 Ca 0.09123 0.34790 0.75000 1.00000
Ca5 Ca 0.25667 0.90877 0.75000 1.00000
Ca6 Ca 0.65210 0.74333 0.75000 1.00000
Ti1 Ti 0.66667 0.33333 0.75000 1.00000
Ti2 Ti 0.33333 0.66667 0.25000 1.00000
N1 N 0.88521 0.61125 0.75000 1.00000
N2 N 0.72605 0.11479 0.75000 1.00000
N3 N 0.38875 0.27395 0.75000 1.00000
N4 N 0.11479 0.38875 0.25000 1.00000
N5 N 0.27395 0.88521 0.25000 1.00000
N6 N 0.61125 0.72605 0.25000 1.00000
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