La(IO3)2
Alexandria ALEXAlex-ID: agm005687224 · 空间群: C2/c (#15)
基础信息
组成
能量与稳定性
电子结构
其他信息
AB2C6_961_spg15
La6IO12 La(IO3)3 I
2023-07-09 03:07:48.781424
引用参考
The crystal structure and related material properties of this entry were obtained from the Alexandria database (Alex-ID: agm005687224).
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 agm005687224
data_agm005687224
_cell_length_a 8.06137
_cell_length_b 7.52230
_cell_length_c 7.52230
_cell_angle_alpha 98.44290
_cell_angle_beta 66.41608
_cell_angle_gamma 66.41609
_cell_volume 356.64342
_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
La1 La 0.25000 0.08661 0.91339 1.00000
La2 La 0.75000 0.91339 0.08661 1.00000
I1 I 0.31372 0.54426 0.72919 1.00000
I2 I 0.18628 0.27081 0.45574 1.00000
I3 I 0.68628 0.45574 0.27081 1.00000
I4 I 0.81372 0.72919 0.54426 1.00000
O1 O 0.55400 0.73820 0.58690 1.00000
O2 O 0.94600 0.41310 0.26180 1.00000
O3 O 0.44600 0.26180 0.41310 1.00000
O4 O 0.05400 0.58690 0.73820 1.00000
O5 O 0.79663 0.88702 0.37901 1.00000
O6 O 0.70337 0.62099 0.11298 1.00000
O7 O 0.20337 0.11298 0.62099 1.00000
O8 O 0.29663 0.37901 0.88702 1.00000
O9 O 0.16031 0.80311 0.94876 1.00000
O10 O 0.33969 0.05124 0.19689 1.00000
O11 O 0.83969 0.19689 0.05124 1.00000
O12 O 0.66031 0.94876 0.80311 1.00000
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