Sr6SbAs2I3
Alexandria ALEXAlex-ID: agm032136335 · 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_28_spg12
Sr2SbI Sr2AsI
2024-12-30 21:16:57
引用参考
The crystal structure and related material properties of this entry were obtained from the Alexandria database (Alex-ID: agm032136335).
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 agm032136335
data_agm032136335
_cell_length_a 10.70265
_cell_length_b 10.70265
_cell_length_c 9.61779
_cell_angle_alpha 75.59380
_cell_angle_beta 104.40620
_cell_angle_gamma 154.60594
_cell_volume 456.82652
_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
Sr1 Sr 0.66067 0.33933 0.12027 1.00000
Sr2 Sr 0.32080 0.67920 0.44435 1.00000
Sr3 Sr 0.33933 0.66067 0.87973 1.00000
Sr4 Sr 0.98553 0.01447 0.76482 1.00000
Sr5 Sr 0.01447 0.98553 0.23518 1.00000
Sr6 Sr 0.67920 0.32080 0.55565 1.00000
Sb1 Sb 0.50000 0.50000 0.00000 1.00000
As1 As 0.16789 0.83211 0.33772 1.00000
As2 As 0.83211 0.16789 0.66228 1.00000
I1 I 0.50000 0.50000 0.50000 1.00000
I2 I 0.16678 0.83322 0.83302 1.00000
I3 I 0.83322 0.16678 0.16698 1.00000
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