Ti2VN3
Alexandria ALEXAlex-ID: agm040872755 · Space group: Fddd (#70)
Basic Information
Composition
Energy & Stability
Electronic Structure
Additional Information
AB2C3_2914_spg15
VN TiN
2024-10-14 20:09:01.317177
Citation
The crystal structure and related material properties of this entry were obtained from the Alexandria database (Alex-ID: agm040872755).
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 agm040872755
data_agm040872755
_cell_length_a 9.86697
_cell_length_b 9.40195
_cell_length_c 5.16262
_cell_angle_alpha 79.49917
_cell_angle_beta 69.53945
_cell_angle_gamma 30.96138
_cell_volume 223.88175
_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
Ti1 Ti 0.00294 0.00294 0.49706 1.00000
Ti2 Ti 0.41518 0.41518 0.58482 1.00000
Ti3 Ti 0.83482 0.83482 0.66518 1.00000
Ti4 Ti 0.24706 0.24706 0.75294 1.00000
Ti5 Ti 0.75294 0.75294 0.24706 1.00000
Ti6 Ti 0.66518 0.66518 0.83482 1.00000
Ti7 Ti 0.58482 0.58482 0.41518 1.00000
Ti8 Ti 0.49706 0.49706 0.00294 1.00000
V1 V 0.91907 0.91907 0.08093 1.00000
V2 V 0.33093 0.33093 0.16907 1.00000
V3 V 0.16907 0.16907 0.33093 1.00000
V4 V 0.08093 0.08093 0.91907 1.00000
N1 N 0.16563 0.66709 0.33232 1.00000
N2 N 0.66709 0.16563 0.83495 1.00000
N3 N 0.08437 0.58291 0.91768 1.00000
N4 N 0.58291 0.08437 0.41505 1.00000
N5 N 0.99944 0.50056 0.50056 1.00000
N6 N 0.50056 0.99944 0.99944 1.00000
N7 N 0.41505 0.91768 0.58291 1.00000
N8 N 0.91768 0.41505 0.08437 1.00000
N9 N 0.83495 0.33232 0.66709 1.00000
N10 N 0.33232 0.83495 0.16563 1.00000
N11 N 0.25056 0.74944 0.74944 1.00000
N12 N 0.74944 0.25056 0.25056 1.00000
