MgTe(ClO)6
Alexandria ALEXAlex-ID: agm005238715 · 空间群: P-1 (#2)
基础信息
组成
能量与稳定性
电子结构
其他信息
ABC6D6_48_spg2
MgTeO4 MgCl4 Cl2O TeCl4
2023-05-06 23:42:37.059056
引用参考
The crystal structure and related material properties of this entry were obtained from the Alexandria database (Alex-ID: agm005238715).
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 agm005238715
data_agm005238715
_cell_length_a 7.36135
_cell_length_b 6.52791
_cell_length_c 7.23646
_cell_angle_alpha 92.04631
_cell_angle_beta 113.20222
_cell_angle_gamma 81.58390
_cell_volume 316.08299
_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
Mg1 Mg 0.00000 0.50000 0.00000 1.00000
Te1 Te 0.00000 0.00000 0.00000 1.00000
Cl1 Cl 0.31747 0.40640 0.78060 1.00000
Cl2 Cl 0.29207 0.93945 0.76133 1.00000
Cl3 Cl 0.72532 0.80861 0.78571 1.00000
Cl4 Cl 0.68253 0.59360 0.21940 1.00000
Cl5 Cl 0.70793 0.06055 0.23867 1.00000
Cl6 Cl 0.27468 0.19139 0.21429 1.00000
O1 O 0.83940 0.25600 0.92097 1.00000
O2 O 0.06570 0.03300 0.74933 1.00000
O3 O 0.90870 0.55728 0.24268 1.00000
O4 O 0.16060 0.74400 0.07903 1.00000
O5 O 0.93430 0.96700 0.25067 1.00000
O6 O 0.09130 0.44272 0.75732 1.00000
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