Ce4SbH4
Alexandria ALEXAlex-ID: agm003593045 · 空间群: I4/m (#87)
基础信息
组成
能量与稳定性
电子结构
其他信息
AB4C4_202_spg87
Ce3Sb Ce4Sb2H CeH2
2022-04-04 20:39:24.687119
引用参考
The crystal structure and related material properties of this entry were obtained from the Alexandria database (Alex-ID: agm003593045).
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 agm003593045
data_agm003593045
_cell_length_a 4.63889
_cell_length_b 8.13685
_cell_length_c 8.13685
_cell_angle_alpha 90.00000
_cell_angle_beta 90.00000
_cell_angle_gamma 90.00000
_cell_volume 307.13256
_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
Ce1 Ce 0.50002 0.89572 0.29070 1.00000
Ce2 Ce 0.50002 0.10428 0.70930 1.00000
Ce3 Ce 0.00002 0.79070 0.60428 1.00000
Ce4 Ce 0.99998 0.39572 0.79070 1.00000
Ce5 Ce 0.99998 0.60428 0.20930 1.00000
Ce6 Ce 0.49998 0.29070 0.10428 1.00000
Ce7 Ce 0.49998 0.70930 0.89572 1.00000
Ce8 Ce 0.00002 0.20930 0.39572 1.00000
Sb1 Sb 0.00000 0.00000 0.00000 1.00000
Sb2 Sb 0.50000 0.50000 0.50000 1.00000
H1 H 0.49998 0.38112 0.84313 1.00000
H2 H 0.99998 0.65687 0.88112 1.00000
H3 H 0.49998 0.61888 0.15687 1.00000
H4 H 0.00002 0.11888 0.65687 1.00000
H5 H 0.50002 0.84313 0.61888 1.00000
H6 H 0.00002 0.88112 0.34313 1.00000
H7 H 0.99998 0.34313 0.11888 1.00000
H8 H 0.50002 0.15687 0.38112 1.00000
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