Ca(IO2)2
Alexandria ALEXAlex-ID: agm005222277 · 空间群: P2_1/c (#14)
基础信息
组成
能量与稳定性
电子结构
其他信息
AB2C4_1796_spg14
Ca5(IO6)2 Ca(IO3)2 I
2023-05-06 18:51:43.983823
引用参考
The crystal structure and related material properties of this entry were obtained from the Alexandria database (Alex-ID: agm005222277).
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 agm005222277
data_agm005222277
_cell_length_a 9.63863
_cell_length_b 3.78894
_cell_length_c 7.13976
_cell_angle_alpha 79.14892
_cell_angle_beta 90.00000
_cell_angle_gamma 90.00000
_cell_volume 256.08289
_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 0.50000 0.00000 0.50000 1.00000
Ca2 Ca 0.00000 0.00000 0.00000 1.00000
I1 I 0.12834 0.73726 0.61798 1.00000
I2 I 0.62834 0.26274 0.88202 1.00000
I3 I 0.87166 0.26274 0.38202 1.00000
I4 I 0.37166 0.73726 0.11798 1.00000
O1 O 0.63944 0.45967 0.60719 1.00000
O2 O 0.13944 0.54033 0.89281 1.00000
O3 O 0.36056 0.54033 0.39281 1.00000
O4 O 0.86056 0.45967 0.10719 1.00000
O5 O 0.95356 0.96180 0.67682 1.00000
O6 O 0.45356 0.03820 0.82318 1.00000
O7 O 0.04644 0.03820 0.32318 1.00000
O8 O 0.54644 0.96180 0.17682 1.00000
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