PmTh2N3
Alexandria ALEXAlex-ID: agm005660100 · Space group: C2/m (#12)
Basic Information
Composition
Energy & Stability
Electronic Structure
Additional Information
AB2C3_935_spg12
PmTh5N6 PmThN2
2023-08-23 21:47:39.560786
Citation
The crystal structure and related material properties of this entry were obtained from the Alexandria database (Alex-ID: agm005660100).
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 agm005660100
data_agm005660100
_cell_length_a 6.31881
_cell_length_b 6.31412
_cell_length_c 6.31970
_cell_angle_alpha 80.45016
_cell_angle_beta 60.00466
_cell_angle_gamma 70.61844
_cell_volume 205.99608
_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
Pm1 Pm 0.33352 1.00000 0.33295 1.00000
Pm2 Pm 0.66648 0.00000 0.66705 1.00000
Th1 Th 0.00000 0.00000 0.00000 1.00000
Th2 Th 0.50000 0.50000 0.00000 1.00000
Th3 Th 0.83184 0.50000 0.33632 1.00000
Th4 Th 0.16816 0.50000 0.66368 1.00000
N1 N 0.58883 0.25731 0.32557 1.00000
N2 N 0.76088 0.74144 0.00000 1.00000
N3 N 0.41117 0.74269 0.67443 1.00000
N4 N 0.08560 0.74269 0.32557 1.00000
N5 N 0.91440 0.25731 0.67443 1.00000
N6 N 0.23912 0.25856 1.00000 1.00000
Get direct link