TaSiClO4
Alexandria ALEXAlex-ID: agm065211537 · 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
ABCD4_865_spg12
TaCl3O SiO2 Ta2O5
2024-12-11 19:05:17
引用参考
The crystal structure and related material properties of this entry were obtained from the Alexandria database (Alex-ID: agm065211537).
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 agm065211537
data_agm065211537
_cell_length_a 5.93558
_cell_length_b 5.95318
_cell_length_c 11.12098
_cell_angle_alpha 89.95589
_cell_angle_beta 104.68647
_cell_angle_gamma 120.11899
_cell_volume 325.02748
_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
Ta1 Ta 0.54187 0.27103 0.30263 1.00000
Ta2 Ta 0.45813 0.72897 0.69737 1.00000
Si1 Si 0.24563 0.62281 0.36039 1.00000
Si2 Si 0.75437 0.37719 0.63961 1.00000
Cl1 Cl 0.39689 0.19924 0.08309 1.00000
Cl2 Cl 0.60311 0.80076 0.91691 1.00000
O1 O 0.66033 0.33003 0.48765 1.00000
O2 O 0.33967 0.66997 0.51235 1.00000
O3 O 0.63849 0.09613 0.69303 1.00000
O4 O 0.08701 0.54377 0.69463 1.00000
O5 O 0.36163 0.45783 0.30715 1.00000
O6 O 0.63837 0.54217 0.69285 1.00000
O7 O 0.91299 0.45623 0.30537 1.00000
O8 O 0.36151 0.90387 0.30697 1.00000
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