Ce2SiBr3
Alexandria ALEXAlex-ID: agm003425035 · 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
AB2C3_914_spg12
Ce2Br5 Ce4SiBr6 CeSiBr
2022-02-14 18:48:47.476606
引用参考
The crystal structure and related material properties of this entry were obtained from the Alexandria database (Alex-ID: agm003425035).
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 agm003425035
data_agm003425035
_cell_length_a 4.56526
_cell_length_b 9.50594
_cell_length_c 10.41711
_cell_angle_alpha 71.96024
_cell_angle_beta 77.34246
_cell_angle_gamma 76.10598
_cell_volume 412.10872
_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 0.86603 0.47318 0.79476 1.00000
Ce2 Ce 0.13397 0.52682 0.20524 1.00000
Ce3 Ce 0.61442 0.20182 0.56933 1.00000
Ce4 Ce 0.38558 0.79818 0.43067 1.00000
Si1 Si 0.44298 0.49870 0.61534 1.00000
Si2 Si 0.55702 0.50130 0.38466 1.00000
Br1 Br 0.04135 0.14290 0.77440 1.00000
Br2 Br 0.95865 0.85710 0.22560 1.00000
Br3 Br 0.66791 0.66756 0.99663 1.00000
Br4 Br 0.33209 0.33244 0.00337 1.00000
Br5 Br 0.76806 0.84352 0.62036 1.00000
Br6 Br 0.23194 0.15648 0.37964 1.00000
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