Th3PN5
Alexandria ALEXAlex-ID: agm072769872 · Space group: P1 (#1)
Basic Information
Composition
Energy & Stability
Electronic Structure
Additional Information
AB3C5_1620_spg1
Th3N4 Th3PN6 Th4P3N4
2024-09-24 16:43:13.131839
Citation
The crystal structure and related material properties of this entry were obtained from the Alexandria database (Alex-ID: agm072769872).
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 agm072769872
data_agm072769872
_cell_length_a 3.88129
_cell_length_b 6.36448
_cell_length_c 6.80563
_cell_angle_alpha 72.13782
_cell_angle_beta 74.40153
_cell_angle_gamma 83.57448
_cell_volume 154.03902
_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 0.05984 0.93022 0.41877 1.00000
Th2 Th 0.51710 0.41512 0.65020 1.00000
Th3 Th 0.90097 0.53427 0.10568 1.00000
P1 P 0.30713 0.96813 0.92067 1.00000
N1 N 0.18823 0.17440 0.02756 1.00000
N2 N 0.40413 0.31972 0.31988 1.00000
N3 N 0.61751 0.74512 0.36474 1.00000
N4 N 0.93321 0.60488 0.74268 1.00000
N5 N 0.07188 0.30812 0.44987 1.00000
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