SrCa2(UAs2)3
Alexandria ALEXAlex-ID: agm035637379 · 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_125_spg2
SrUAs2 CaUAs2
2025-03-10 16:02:12
引用参考
The crystal structure and related material properties of this entry were obtained from the Alexandria database (Alex-ID: agm035637379).
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}
}
晶体结构 3D 渲染
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# CIF generated by HEAS from Alexandria entry agm035637379
data_agm035637379
_cell_length_a 9.45529
_cell_length_b 9.45529
_cell_length_c 8.48182
_cell_angle_alpha 75.81955
_cell_angle_beta 104.18045
_cell_angle_gamma 154.47980
_cell_volume 316.22235
_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 0.50000 0.50000 0.50000 1.00000
Ca1 Ca 0.83229 0.16771 0.16567 1.00000
Ca2 Ca 0.16771 0.83229 0.83433 1.00000
U1 U 0.50000 0.50000 0.00000 1.00000
U2 U 0.83345 0.16655 0.66856 1.00000
U3 U 0.16655 0.83345 0.33144 1.00000
As1 As 0.32647 0.67353 0.42800 1.00000
As2 As 0.66209 0.33791 0.09323 1.00000
As3 As 0.67353 0.32647 0.57200 1.00000
As4 As 0.99559 0.00441 0.76854 1.00000
As5 As 0.00441 0.99559 0.23146 1.00000
As6 As 0.33791 0.66209 0.90677 1.00000
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