Ca2PmUS6
Alexandria ALEXAlex-ID: agm004960091 · 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
Pm2US5 US3 CaS
2022-08-02 21:16:55.176801
引用参考
The crystal structure and related material properties of this entry were obtained from the Alexandria database (Alex-ID: agm004960091).
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
加载 3D 结构...
# CIF generated by HEAS from Alexandria entry agm004960091
data_agm004960091
_cell_length_a 7.02483
_cell_length_b 7.02477
_cell_length_c 7.41094
_cell_angle_alpha 61.70522
_cell_angle_beta 61.70529
_cell_angle_gamma 59.99686
_cell_volume 265.05804
_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 0.52482 0.52480 0.42559 1.00000
Ca2 Ca 0.01833 0.01834 0.94502 1.00000
Pm1 Pm 0.81530 0.81532 0.55406 1.00000
U1 U 0.32213 0.32212 0.03362 1.00000
S1 S 0.58819 0.20385 0.25478 1.00000
S2 S 0.20382 0.95318 0.25476 1.00000
S3 S 0.95321 0.58818 0.25481 1.00000
S4 S 0.42447 0.69535 0.76415 1.00000
S5 S 0.69535 0.11596 0.76421 1.00000
S6 S 0.11598 0.42450 0.76421 1.00000
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