Ca2UNiS5
Alexandria ALEXAlex-ID: agm005158595 · 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_211_spg36
U8NiS17 CaS NiS
2023-01-19 13:53:12.191218
引用参考
The crystal structure and related material properties of this entry were obtained from the Alexandria database (Alex-ID: agm005158595).
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 agm005158595
data_agm005158595
_cell_length_a 3.83829
_cell_length_b 8.57142
_cell_length_c 12.01637
_cell_angle_alpha 90.00000
_cell_angle_beta 90.00000
_cell_angle_gamma 102.93822
_cell_volume 385.29662
_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 0.89398 0.78796 0.84655 1.00000
Ca2 Ca 0.10885 0.21770 0.68973 1.00000
Ca3 Ca 0.10602 0.21204 0.34655 1.00000
Ca4 Ca 0.89115 0.78230 0.18973 1.00000
U1 U 0.80396 0.60792 0.52317 1.00000
U2 U 0.19604 0.39208 0.02317 1.00000
Ni1 Ni 0.56936 0.13871 0.92319 1.00000
Ni2 Ni 0.43064 0.86129 0.42319 1.00000
S1 S 0.35334 0.70668 0.01849 1.00000
S2 S 0.69863 0.39726 0.87129 1.00000
S3 S 0.49934 0.99868 0.76414 1.00000
S4 S 0.29998 0.59996 0.67605 1.00000
S5 S 0.95730 0.91461 0.51137 1.00000
S6 S 0.64666 0.29332 0.51849 1.00000
S7 S 0.30137 0.60274 0.37129 1.00000
S8 S 0.50066 0.00132 0.26414 1.00000
S9 S 0.70002 0.40004 0.17605 1.00000
S10 S 0.04270 0.08539 0.01137 1.00000
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