Zr2TiVN6
Alexandria ALEXAlex-ID: agm013483965 · Space group: P-1 (#2)
Basic Information
Composition
Energy & Stability
Electronic Structure
Additional Information
ABC2D6_638_spg14
Zr(Ti2N3)2 Zr3N4 N2 VN
2024-06-24 11:47:42.899225
Citation
The crystal structure and related material properties of this entry were obtained from the Alexandria database (Alex-ID: agm013483965).
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 agm013483965
data_agm013483965
_cell_length_a 5.51971
_cell_length_b 5.62719
_cell_length_c 7.36536
_cell_angle_alpha 89.11726
_cell_angle_beta 87.96268
_cell_angle_gamma 95.06861
_cell_volume 227.69307
_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
Zr1 Zr 0.24978 0.34900 0.44876 1.00000
Zr2 Zr 0.76394 0.69130 0.02742 1.00000
Zr3 Zr 0.23606 0.30870 0.97258 1.00000
Zr4 Zr 0.75022 0.65100 0.55124 1.00000
Ti1 Ti 0.28084 0.80491 0.23306 1.00000
Ti2 Ti 0.71916 0.19509 0.76694 1.00000
V1 V 0.79194 0.22601 0.25150 1.00000
V2 V 0.20806 0.77399 0.74850 1.00000
N1 N 0.14639 0.73199 0.50457 1.00000
N2 N 0.37604 0.71196 0.98524 1.00000
N3 N 0.85361 0.26801 0.49543 1.00000
N4 N 0.62396 0.28804 0.01476 1.00000
N5 N 0.54642 0.62249 0.31604 1.00000
N6 N 0.03490 0.47866 0.18606 1.00000
N7 N 0.42832 0.13296 0.24858 1.00000
N8 N 0.95309 0.98646 0.18348 1.00000
N9 N 0.04691 0.01354 0.81652 1.00000
N10 N 0.57168 0.86704 0.75142 1.00000
N11 N 0.45358 0.37751 0.68396 1.00000
N12 N 0.96510 0.52134 0.81394 1.00000
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