ThZnPN
Alexandria ALEXAlex-ID: agm005204159 · Space group: R-3m (#166)
Basic Information
Composition
Energy & Stability
Electronic Structure
Additional Information
ABCD_1545_spg166
ThZnPN
2022-07-10 15:37:06.191142
Citation
The crystal structure and related material properties of this entry were obtained from the Alexandria database (Alex-ID: agm005204159).
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
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# CIF generated by HEAS from Alexandria entry agm005204159
data_agm005204159
_cell_length_a 4.02531
_cell_length_b 4.02531
_cell_length_c 10.73057
_cell_angle_alpha 79.18941
_cell_angle_beta 79.18941
_cell_angle_gamma 60.00000
_cell_volume 147.00102
_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
Th1 Th 0.11992 0.11992 0.64023 1.00000
Th2 Th 0.88008 0.88008 0.35977 1.00000
Zn1 Zn 0.69625 0.69625 0.91124 1.00000
Zn2 Zn 0.30375 0.30375 0.08876 1.00000
P1 P 0.61465 0.61465 0.15606 1.00000
P2 P 0.38535 0.38535 0.84394 1.00000
N1 N 0.80456 0.80456 0.58631 1.00000
N2 N 0.19544 0.19544 0.41369 1.00000
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