Er3Ir(ClO3)2
Alexandria ALEXAlex-ID: agm004661925 · 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
AB2C3D6_216_spg12
ErIrO4 ErClO
2022-06-28 09:43:09.695299
引用参考
The crystal structure and related material properties of this entry were obtained from the Alexandria database (Alex-ID: agm004661925).
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}
}
晶体结构 3D 渲染
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# CIF generated by HEAS from Alexandria entry agm004661925
data_agm004661925
_cell_length_a 5.47466
_cell_length_b 6.46694
_cell_length_c 6.49323
_cell_angle_alpha 119.86615
_cell_angle_beta 81.72880
_cell_angle_gamma 90.00000
_cell_volume 196.59476
_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
Er1 Er 0.00000 0.50000 0.00000 1.00000
Er2 Er 0.50000 0.50000 0.50000 1.00000
Er3 Er 0.50000 0.00000 0.50000 1.00000
Ir1 Ir 0.50000 0.00000 0.00000 1.00000
Cl1 Cl 0.14769 0.70878 0.41756 1.00000
Cl2 Cl 0.85231 0.29122 0.58244 1.00000
O1 O 0.70479 0.29836 0.11647 1.00000
O2 O 0.29521 0.70164 0.88353 1.00000
O3 O 0.67415 0.83004 0.66008 1.00000
O4 O 0.32585 0.16996 0.33992 1.00000
O5 O 0.29521 0.18189 0.88353 1.00000
O6 O 0.70479 0.81811 0.11647 1.00000
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