Ti3NiP2
Alexandria ALEXAlex-ID: agm005735002 · Space group: Pnma (#62)
Basic Information
Composition
Energy & Stability
Electronic Structure
Additional Information
AB2C3_2603_spg62
Ti7P4 TiNiP TiNi3
2023-08-24 08:12:54.323296
Citation
The crystal structure and related material properties of this entry were obtained from the Alexandria database (Alex-ID: agm005735002).
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 agm005735002
data_agm005735002
_cell_length_a 3.55560
_cell_length_b 9.57441
_cell_length_c 9.96247
_cell_angle_alpha 90.00000
_cell_angle_beta 90.00000
_cell_angle_gamma 90.00000
_cell_volume 339.14968
_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 0.25000 0.38176 0.04414 1.00000
Ti2 Ti 0.75000 0.61824 0.95586 1.00000
Ti3 Ti 0.75000 0.88176 0.45586 1.00000
Ti4 Ti 0.25000 0.11824 0.54414 1.00000
Ti5 Ti 0.25000 0.70131 0.20561 1.00000
Ti6 Ti 0.75000 0.29869 0.79439 1.00000
Ti7 Ti 0.75000 0.20131 0.29439 1.00000
Ti8 Ti 0.25000 0.79869 0.70561 1.00000
Ti9 Ti 0.25000 0.42724 0.37373 1.00000
Ti10 Ti 0.75000 0.57276 0.62627 1.00000
Ti11 Ti 0.75000 0.92724 0.12627 1.00000
Ti12 Ti 0.25000 0.07276 0.87373 1.00000
Ni1 Ni 0.25000 0.12545 0.13178 1.00000
Ni2 Ni 0.75000 0.87455 0.86822 1.00000
Ni3 Ni 0.75000 0.62545 0.36822 1.00000
Ni4 Ni 0.25000 0.37455 0.63178 1.00000
P1 P 0.25000 0.68879 0.47948 1.00000
P2 P 0.75000 0.31121 0.52052 1.00000
P3 P 0.75000 0.18879 0.02052 1.00000
P4 P 0.25000 0.81121 0.97948 1.00000
P5 P 0.25000 0.99300 0.31203 1.00000
P6 P 0.75000 0.00700 0.68797 1.00000
P7 P 0.75000 0.49300 0.18797 1.00000
P8 P 0.25000 0.50700 0.81203 1.00000
