BaSm5Al3Si9N20O
Alexandria ALEXAlex-ID: agm005260751 · Space group: P1 (#1)
Basic Information
Composition
Energy & Stability
Electronic Structure
Additional Information
ABC3D5E9F20_1_spg1
BaSiN2 Sm3Si6N11 AlN SmN Sm2O3
2024-10-06 04:04:01
Citation
The crystal structure and related material properties of this entry were obtained from the Alexandria database (Alex-ID: agm005260751).
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 agm005260751
data_agm005260751
_cell_length_a 6.06947
_cell_length_b 9.55916
_cell_length_c 9.65308
_cell_angle_alpha 60.91000
_cell_angle_beta 89.93622
_cell_angle_gamma 89.99072
_cell_volume 489.41399
_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
Ba1 Ba 0.99322 0.01264 0.99411 1.00000
Sm1 Sm 0.49842 0.75681 0.99721 1.00000
Sm2 Sm 0.49528 0.33253 0.32867 1.00000
Sm3 Sm 0.50174 0.99966 0.24579 1.00000
Sm4 Sm 0.50791 0.66498 0.67220 1.00000
Sm5 Sm 0.49772 0.24527 0.75606 1.00000
Al1 Al 0.98602 0.17785 0.28354 1.00000
Al2 Al 0.01714 0.71870 0.81958 1.00000
Al3 Al 0.01534 0.46585 0.71686 1.00000
Si1 Si 0.74058 0.39272 0.99018 1.00000
Si2 Si 0.98320 0.52730 0.18622 1.00000
Si3 Si 0.74702 0.61217 0.39615 1.00000
Si4 Si 0.98476 0.28861 0.52264 1.00000
Si5 Si 0.74594 0.99005 0.61505 1.00000
Si6 Si 0.25483 0.01202 0.60452 1.00000
Si7 Si 0.01875 0.80916 0.47757 1.00000
Si8 Si 0.24988 0.60363 0.38490 1.00000
Si9 Si 0.25620 0.37952 0.01388 1.00000
N1 N 0.99662 0.50765 0.00873 1.00000
N2 N 0.49727 0.48828 0.00181 1.00000
N3 N 0.78316 0.64922 0.20163 1.00000
N4 N 0.24341 0.57769 0.21945 1.00000
N5 N 0.77204 0.19911 0.14049 1.00000
N6 N 0.26282 0.21620 0.20006 1.00000
N7 N 0.90540 0.33661 0.33248 1.00000
N8 N 0.24519 0.20869 0.56871 1.00000
N9 N 0.00152 0.99166 0.49254 1.00000
N10 N 0.78784 0.15492 0.64388 1.00000
N11 N 0.50134 0.00435 0.51131 1.00000
N12 N 0.20963 0.79907 0.34795 1.00000
N13 N 0.75703 0.77541 0.42812 1.00000
N14 N 0.22567 0.86937 0.79998 1.00000
N15 N 0.49749 0.51601 0.48206 1.00000
N16 N 0.73931 0.80598 0.78124 1.00000
N17 N 0.10591 0.66989 0.66374 1.00000
N18 N 0.99723 0.48443 0.50758 1.00000
N19 N 0.73755 0.41916 0.80084 1.00000
N20 N 0.22080 0.33581 0.86250 1.00000
O1 O 0.51881 0.00100 0.99977 1.00000
