La6SnOs2I3
Alexandria ALEXAlex-ID: agm004635479 · 空间群: C2/m (#12)
基础信息
组成
能量与稳定性
电子结构
其他信息
AB2C3D6_175_spg12
La3OsI3 La7Os3 La2Os2I La5Sn2Os
2022-06-29 20:39:09.422818
引用参考
The crystal structure and related material properties of this entry were obtained from the Alexandria database (Alex-ID: agm004635479).
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}
}
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# CIF generated by HEAS from Alexandria entry agm004635479
data_agm004635479
_cell_length_a 7.59173
_cell_length_b 7.59173
_cell_length_c 8.58348
_cell_angle_alpha 98.60318
_cell_angle_beta 98.60318
_cell_angle_gamma 120.02878
_cell_volume 408.66598
_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
La1 La 0.93745 0.56768 0.80715 1.00000
La2 La 0.69509 0.69509 0.19135 1.00000
La3 La 0.06255 0.43232 0.19285 1.00000
La4 La 0.56768 0.93745 0.80715 1.00000
La5 La 0.30491 0.30491 0.80865 1.00000
La6 La 0.43232 0.06255 0.19285 1.00000
Sn1 Sn 0.00000 0.00000 0.00000 1.00000
Os1 Os 0.33289 0.66711 0.00000 1.00000
Os2 Os 0.66711 0.33289 0.00000 1.00000
I1 I 0.15965 0.84035 0.50000 1.00000
I2 I 0.84035 0.15965 0.50000 1.00000
I3 I 0.50000 0.50000 0.50000 1.00000
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