Ca2LaUS6
Alexandria ALEXAlex-ID: agm004960076 · 空间群: R3 (#146)
基础信息
组成
能量与稳定性
电子结构
其他信息
ABC2D6_266_spg146
La2US5 US3 CaS
2022-08-02 21:20:13.267775
引用参考
The crystal structure and related material properties of this entry were obtained from the Alexandria database (Alex-ID: agm004960076).
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 agm004960076
data_agm004960076
_cell_length_a 7.07207
_cell_length_b 7.07208
_cell_length_c 7.45755
_cell_angle_alpha 61.69497
_cell_angle_beta 61.69461
_cell_angle_gamma 59.99989
_cell_volume 270.29447
_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
Ca1 Ca 0.52492 0.52492 0.42525 1.00000
Ca2 Ca 0.01665 0.01665 0.95006 1.00000
La1 La 0.81298 0.81298 0.56106 1.00000
U1 U 0.32230 0.32230 0.03311 1.00000
S1 S 0.58730 0.20864 0.25199 1.00000
S2 S 0.20864 0.95206 0.25199 1.00000
S3 S 0.95207 0.58730 0.25199 1.00000
S4 S 0.41285 0.69834 0.76325 1.00000
S5 S 0.69834 0.12557 0.76324 1.00000
S6 S 0.12556 0.41286 0.76326 1.00000
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