Pr3SiN3O2
Alexandria ALEXAlex-ID: agm005259679 · Space group: Fmm2 (#42)
Basic Information
Composition
Energy & Stability
Electronic Structure
Additional Information
AB2C3D3_27_spg42
Pr3Si6N11 PrN Pr2O3
2023-05-07 15:10:01.133522
Citation
The crystal structure and related material properties of this entry were obtained from the Alexandria database (Alex-ID: agm005259679).
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 agm005259679
data_agm005259679
_cell_length_a 7.34036
_cell_length_b 7.29669
_cell_length_c 6.74583
_cell_angle_alpha 62.88621
_cell_angle_beta 62.22781
_cell_angle_gamma 54.88598
_cell_volume 252.55795
_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
Pr1 Pr 0.23920 0.26080 0.26080 1.00000
Pr2 Pr 0.73920 0.76080 0.76080 1.00000
Pr3 Pr 0.32392 0.67608 0.67608 1.00000
Pr4 Pr 0.66742 0.33258 0.33258 1.00000
Pr5 Pr 0.17813 0.82187 0.17674 1.00000
Pr6 Pr 0.82326 0.17674 0.82187 1.00000
Si1 Si 0.75163 0.74394 0.24837 1.00000
Si2 Si 0.25606 0.24837 0.74394 1.00000
N1 N 0.99183 0.70732 0.00817 1.00000
N2 N 0.49351 0.20542 0.78985 1.00000
N3 N 0.21015 0.48877 0.50649 1.00000
N4 N 0.29268 0.00817 0.70732 1.00000
N5 N 0.51123 0.78985 0.20542 1.00000
N6 N 0.79458 0.50649 0.48877 1.00000
O1 O 0.50762 0.49238 0.00572 1.00000
O2 O 0.99428 0.00572 0.49238 1.00000
O3 O 0.71128 0.98595 0.28872 1.00000
O4 O 0.01405 0.28872 0.98595 1.00000
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