TbTi(PN3)2
Alexandria ALEXAlex-ID: agm017794899 · Space group: C2/c (#15)
Basic Information
Composition
Energy & Stability
Electronic Structure
Additional Information
ABC2D6_13_spg15
TbTi(PN3)2
2024-12-11 03:48:09
Citation
The crystal structure and related material properties of this entry were obtained from the Alexandria database (Alex-ID: agm017794899).
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 agm017794899
data_agm017794899
_cell_length_a 6.60692
_cell_length_b 6.60692
_cell_length_c 5.27814
_cell_angle_alpha 78.88941
_cell_angle_beta 101.11059
_cell_angle_gamma 96.34556
_cell_volume 221.19719
_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
Tb1 Tb 0.18214 0.18214 0.25000 1.00000
Tb2 Tb 0.81786 0.81786 0.75000 1.00000
Ti1 Ti 0.59790 0.59790 0.25000 1.00000
Ti2 Ti 0.40210 0.40210 0.75000 1.00000
P1 P 0.87271 0.30393 0.72211 1.00000
P2 P 0.30393 0.87271 0.77789 1.00000
P3 P 0.12729 0.69607 0.27789 1.00000
P4 P 0.69607 0.12729 0.22211 1.00000
N1 N 0.61472 0.88565 0.30885 1.00000
N2 N 0.88565 0.61472 0.19115 1.00000
N3 N 0.38528 0.11435 0.69115 1.00000
N4 N 0.11435 0.38528 0.80885 1.00000
N5 N 0.86887 0.16838 0.48758 1.00000
N6 N 0.16838 0.86887 0.01242 1.00000
N7 N 0.13113 0.83162 0.51242 1.00000
N8 N 0.83162 0.13113 0.98758 1.00000
N9 N 0.52410 0.29672 0.13995 1.00000
N10 N 0.29672 0.52410 0.36005 1.00000
N11 N 0.47590 0.70328 0.86005 1.00000
N12 N 0.70328 0.47590 0.63995 1.00000
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