Sr2UBeS5
Alexandria ALEXAlex-ID: agm005159508 · 空间群: Cmc2_1 (#36)
基础信息
组成
能量与稳定性
电子结构
其他信息
ABC2D5_217_spg36
Sr5(US4)3 U2S3 SrS BeS
2023-01-21 05:21:23.691661
引用参考
The crystal structure and related material properties of this entry were obtained from the Alexandria database (Alex-ID: agm005159508).
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 agm005159508
data_agm005159508
_cell_length_a 3.94596
_cell_length_b 8.81928
_cell_length_c 12.48468
_cell_angle_alpha 90.00000
_cell_angle_beta 90.00000
_cell_angle_gamma 102.92717
_cell_volume 423.46185
_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 0.88391 0.76782 0.83888 1.00000
Sr2 Sr 0.11414 0.22828 0.69020 1.00000
Sr3 Sr 0.11609 0.23218 0.33888 1.00000
Sr4 Sr 0.88586 0.77172 0.19020 1.00000
U1 U 0.80572 0.61143 0.52724 1.00000
U2 U 0.19428 0.38857 0.02724 1.00000
Be1 Be 0.56110 0.12220 0.91821 1.00000
Be2 Be 0.43890 0.87780 0.41821 1.00000
S1 S 0.34750 0.69500 0.01556 1.00000
S2 S 0.68459 0.36918 0.87617 1.00000
S3 S 0.50234 0.00468 0.77658 1.00000
S4 S 0.30129 0.60258 0.67504 1.00000
S5 S 0.95924 0.91848 0.50607 1.00000
S6 S 0.65250 0.30500 0.51556 1.00000
S7 S 0.31541 0.63082 0.37617 1.00000
S8 S 0.49766 0.99532 0.27658 1.00000
S9 S 0.69871 0.39742 0.17504 1.00000
S10 S 0.04076 0.08152 0.00607 1.00000
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