Ac2TiN3
Alexandria ALEXAlex-ID: agm005664751 · Space group: C2/c (#15)
Basic Information
Composition
Energy & Stability
Electronic Structure
Additional Information
AB2C3_2490_spg15
TiN AcN
2023-08-23 23:28:53.105114
Citation
The crystal structure and related material properties of this entry were obtained from the Alexandria database (Alex-ID: agm005664751).
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 agm005664751
data_agm005664751
_cell_length_a 5.81406
_cell_length_b 6.44682
_cell_length_c 12.65282
_cell_angle_alpha 88.79164
_cell_angle_beta 87.31949
_cell_angle_gamma 63.19696
_cell_volume 422.83933
_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
Ac1 Ac 0.57009 0.39946 0.35140 1.00000
Ac2 Ac 0.03045 0.39946 0.14860 1.00000
Ac3 Ac 0.42991 0.60054 0.64860 1.00000
Ac4 Ac 0.96955 0.60054 0.85140 1.00000
Ac5 Ac 0.34467 0.77808 0.07045 1.00000
Ac6 Ac 0.87726 0.77808 0.42955 1.00000
Ac7 Ac 0.65533 0.22192 0.92955 1.00000
Ac8 Ac 0.12274 0.22192 0.57045 1.00000
Ti1 Ti 0.72664 0.99188 0.16986 1.00000
Ti2 Ti 0.28147 0.99188 0.33014 1.00000
Ti3 Ti 0.27336 0.00812 0.83014 1.00000
Ti4 Ti 0.71853 0.00812 0.66986 1.00000
N1 N 0.60972 0.78056 0.25000 1.00000
N2 N 0.39028 0.21944 0.75000 1.00000
N3 N 0.51836 0.32409 0.13379 1.00000
N4 N 0.15755 0.32409 0.36621 1.00000
N5 N 0.48164 0.67591 0.86621 1.00000
N6 N 0.84245 0.67591 0.63379 1.00000
N7 N 0.68565 0.18859 0.54337 1.00000
N8 N 0.12576 0.18859 0.95663 1.00000
N9 N 0.31435 0.81141 0.45663 1.00000
N10 N 0.87424 0.81141 0.04337 1.00000
N11 N 0.00136 0.99728 0.25000 1.00000
N12 N 0.99864 0.00272 0.75000 1.00000
