Na4ScPa3N8
Alexandria ALEXAlex-ID: agm004736070 · Space group: R-3m (#166)
Basic Information
Composition
Energy & Stability
Electronic Structure
Additional Information
AB3C4D8_20_spg12
NaPaN2 NaN3 ScN Na
2023-02-04 23:11:58.145822
Citation
The crystal structure and related material properties of this entry were obtained from the Alexandria database (Alex-ID: agm004736070).
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 agm004736070
data_agm004736070
_cell_length_a 6.99610
_cell_length_b 6.97788
_cell_length_c 6.99769
_cell_angle_alpha 120.09372
_cell_angle_beta 119.99249
_cell_angle_gamma 90.00000
_cell_volume 241.24146
_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
Na1 Na 0.50000 0.00000 0.00000 1.00000
Na2 Na 0.50000 0.00000 0.50000 1.00000
Na3 Na 0.00000 0.00000 0.00000 1.00000
Na4 Na 0.00000 0.00000 0.50000 1.00000
Sc1 Sc 0.00000 0.50000 0.00000 1.00000
Pa1 Pa 0.50000 0.50000 0.00000 1.00000
Pa2 Pa 0.50000 0.50000 0.50000 1.00000
Pa3 Pa 0.00000 0.50000 0.50000 1.00000
N1 N 0.23027 0.68570 0.95571 1.00000
N2 N 0.23018 0.68574 0.46037 1.00000
N3 N 0.26900 0.30733 0.53801 1.00000
N4 N 0.72544 0.68570 0.95571 1.00000
N5 N 0.27456 0.31430 0.04429 1.00000
N6 N 0.73100 0.69267 0.46199 1.00000
N7 N 0.76982 0.31426 0.53963 1.00000
N8 N 0.76973 0.31430 0.04429 1.00000
Get direct link