Ac2H3I2
Alexandria ALEXAlex-ID: agm006281183 · 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
A2B2C3_1645_spg2
AcHI2 AcH2
2024-02-21 02:19:00
引用参考
The crystal structure and related material properties of this entry were obtained from the Alexandria database (Alex-ID: agm006281183).
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 agm006281183
data_agm006281183
_cell_length_a 7.66666
_cell_length_b 7.66666
_cell_length_c 5.78599
_cell_angle_alpha 80.46886
_cell_angle_beta 80.46886
_cell_angle_gamma 30.73563
_cell_volume 171.22891
_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
Ac1 Ac 0.36358 0.36358 0.08608 1.00000
Ac2 Ac 0.63642 0.63642 0.91392 1.00000
H1 H 0.00000 0.00000 0.00000 1.00000
H2 H 0.22522 0.22522 0.90770 1.00000
H3 H 0.77478 0.77478 0.09230 1.00000
I1 I 0.13358 0.13358 0.43035 1.00000
I2 I 0.86642 0.86642 0.56965 1.00000
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