Na2Sm4NCl9O
Alexandria ALEXAlex-ID: agm010363256 · Space group: P2_1 (#4)
Basic Information
Composition
Energy & Stability
Electronic Structure
Additional Information
ABC2D4E9_1_spg4
Na2Sm4NCl9O
2024-07-22 05:09:57.268956
Citation
The crystal structure and related material properties of this entry were obtained from the Alexandria database (Alex-ID: agm010363256).
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 agm010363256
data_agm010363256
_cell_length_a 11.25603
_cell_length_b 8.13693
_cell_length_c 9.35089
_cell_angle_alpha 73.18225
_cell_angle_beta 90.00000
_cell_angle_gamma 90.00000
_cell_volume 819.81287
_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 0.98107 0.77509 0.42990 1.00000
Na2 Na 0.48107 0.22491 0.57010 1.00000
Na3 Na 0.01304 0.22226 0.57071 1.00000
Na4 Na 0.51304 0.77774 0.42929 1.00000
Sm1 Sm 0.24867 0.38697 0.21750 1.00000
Sm2 Sm 0.74867 0.61303 0.78250 1.00000
Sm3 Sm 0.05041 0.71086 0.95471 1.00000
Sm4 Sm 0.55041 0.28914 0.04529 1.00000
Sm5 Sm 0.96045 0.27916 0.04709 1.00000
Sm6 Sm 0.46045 0.72084 0.95291 1.00000
Sm7 Sm 0.24859 0.40362 0.83048 1.00000
Sm8 Sm 0.74859 0.59638 0.16952 1.00000
N1 N 0.12699 0.43662 0.01552 1.00000
N2 N 0.62699 0.56338 0.98448 1.00000
Cl1 Cl 0.25066 0.76449 0.74723 1.00000
Cl2 Cl 0.75066 0.23551 0.25277 1.00000
Cl3 Cl 0.99464 0.49705 0.30311 1.00000
Cl4 Cl 0.49464 0.50295 0.69689 1.00000
Cl5 Cl 0.00222 0.50286 0.69624 1.00000
Cl6 Cl 0.50222 0.49714 0.30376 1.00000
Cl7 Cl 0.24674 0.34897 0.53418 1.00000
Cl8 Cl 0.74674 0.65103 0.46582 1.00000
Cl9 Cl 0.40213 0.11133 0.88463 1.00000
Cl10 Cl 0.90213 0.88867 0.11537 1.00000
Cl11 Cl 0.59926 0.89273 0.12143 1.00000
Cl12 Cl 0.09926 0.10727 0.87857 1.00000
Cl13 Cl 0.08559 0.09846 0.31271 1.00000
Cl14 Cl 0.58559 0.90154 0.68729 1.00000
Cl15 Cl 0.91080 0.89647 0.69569 1.00000
Cl16 Cl 0.41080 0.10353 0.30431 1.00000
Cl17 Cl 0.25054 0.74335 0.14313 1.00000
Cl18 Cl 0.75054 0.25665 0.85687 1.00000
O1 O 0.87819 0.55733 0.98553 1.00000
O2 O 0.37819 0.44267 0.01447 1.00000
