PmTh2N3
Alexandria ALEXAlex-ID: agm034829463 · Space group: Fddd (#70)
Basic Information
Composition
Energy & Stability
Electronic Structure
Additional Information
AB2C3_36_spg70
PmTh5N6 PmThN2
2025-02-02 11:55:39
Citation
The crystal structure and related material properties of this entry were obtained from the Alexandria database (Alex-ID: agm034829463).
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 agm034829463
data_agm034829463
_cell_length_a 12.10483
_cell_length_b 11.54739
_cell_length_c 6.31403
_cell_angle_alpha 79.45667
_cell_angle_beta 69.69245
_cell_angle_gamma 30.85088
_cell_volume 412.14781
_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 0.91704 0.91704 0.08296 1.00000
Pm2 Pm 0.33296 0.33296 0.16704 1.00000
Pm3 Pm 0.16704 0.16704 0.33296 1.00000
Pm4 Pm 0.08296 0.08296 0.91704 1.00000
Th1 Th 0.00127 0.00127 0.49873 1.00000
Th2 Th 0.41572 0.41572 0.58428 1.00000
Th3 Th 0.83428 0.83428 0.66572 1.00000
Th4 Th 0.24873 0.24873 0.75127 1.00000
Th5 Th 0.75127 0.75127 0.24873 1.00000
Th6 Th 0.66572 0.66572 0.83428 1.00000
Th7 Th 0.58428 0.58428 0.41572 1.00000
Th8 Th 0.49873 0.49873 0.00127 1.00000
N1 N 0.66718 0.16985 0.82258 1.00000
N2 N 0.16985 0.66718 0.34039 1.00000
N3 N 0.58282 0.08015 0.42742 1.00000
N4 N 0.08015 0.58282 0.90961 1.00000
N5 N 0.50934 0.99066 0.99066 1.00000
N6 N 0.99066 0.50934 0.50934 1.00000
N7 N 0.90961 0.42742 0.08015 1.00000
N8 N 0.42742 0.90961 0.58282 1.00000
N9 N 0.34039 0.82258 0.16985 1.00000
N10 N 0.82258 0.34039 0.66718 1.00000
N11 N 0.74066 0.25934 0.25934 1.00000
N12 N 0.25934 0.74066 0.74066 1.00000
