PrTa3(TiN3)2
Alexandria ALEXAlex-ID: agm040054815 · Space group: C2/m (#12)
Basic Information
Composition
Energy & Stability
Electronic Structure
Additional Information
AB2C3D6_317_spg12
PrTaN2 TaN TiN
2024-10-22 15:42:41.583751
Citation
The crystal structure and related material properties of this entry were obtained from the Alexandria database (Alex-ID: agm040054815).
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 agm040054815
data_agm040054815
_cell_length_a 5.50309
_cell_length_b 5.50309
_cell_length_c 5.55177
_cell_angle_alpha 80.37127
_cell_angle_beta 80.37127
_cell_angle_gamma 119.69013
_cell_volume 137.72291
_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
Pr1 Pr 0.00000 0.00000 0.00000 1.00000
Ta1 Ta 0.83307 0.16693 0.50000 1.00000
Ta2 Ta 0.16693 0.83307 0.50000 1.00000
Ta3 Ta 0.50000 0.50000 0.50000 1.00000
Ti1 Ti 0.66079 0.33921 0.00000 1.00000
Ti2 Ti 0.33921 0.66079 0.00000 1.00000
N1 N 0.55336 0.91334 0.26798 1.00000
N2 N 0.72987 0.72987 0.73721 1.00000
N3 N 0.44664 0.08666 0.73202 1.00000
N4 N 0.91334 0.55336 0.26798 1.00000
N5 N 0.27013 0.27013 0.26279 1.00000
N6 N 0.08666 0.44664 0.73202 1.00000
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