Ba4IrCl
Alexandria ALEXAlex-ID: agm005759066 · 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
ABC4_1899_spg12
Ba6Ir Ba2Ir2Cl BaCl2
2023-07-28 00:35:17.803235
引用参考
The crystal structure and related material properties of this entry were obtained from the Alexandria database (Alex-ID: agm005759066).
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 agm005759066
data_agm005759066
_cell_length_a 4.59777
_cell_length_b 7.99654
_cell_length_c 8.25250
_cell_angle_alpha 102.63914
_cell_angle_beta 89.97542
_cell_angle_gamma 106.76795
_cell_volume 282.83384
_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
Ba1 Ba 0.87969 0.76035 0.65373 1.00000
Ba2 Ba 0.12024 0.23962 0.34620 1.00000
Ba3 Ba 0.38591 0.77257 0.10820 1.00000
Ba4 Ba 0.61407 0.22735 0.89181 1.00000
Ir1 Ir 0.99999 0.99994 0.99998 1.00000
Cl1 Cl 0.50002 0.00008 0.50001 1.00000
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