CrHI3
Alexandria ALEXAlex-ID: agm005754745 · 空间群: Pmmn (#59)
基础信息
组成
能量与稳定性
电子结构
其他信息
ABC3_7940_spg59
H9I CrH CrI3
2023-07-04 06:06:27.304971
引用参考
The crystal structure and related material properties of this entry were obtained from the Alexandria database (Alex-ID: agm005754745).
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 agm005754745
data_agm005754745
_cell_length_a 3.90094
_cell_length_b 16.75451
_cell_length_c 15.48156
_cell_angle_alpha 158.03733
_cell_angle_beta 59.60009
_cell_angle_gamma 117.87865
_cell_volume 326.40034
_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
Cr1 Cr 0.95336 0.52396 0.30765 1.00000
Cr2 Cr 0.47533 0.02184 0.30598 1.00000
H1 H 0.45426 0.02479 0.80784 1.00000
H2 H 0.97442 0.52100 0.80577 1.00000
I1 I 0.95364 0.02459 0.80799 1.00000
I2 I 0.16753 0.52744 0.45351 1.00000
I3 I 0.68938 0.02452 0.45102 1.00000
I4 I 0.26116 0.01835 0.16011 1.00000
I5 I 0.73932 0.52128 0.16261 1.00000
I6 I 0.47504 0.52120 0.80564 1.00000
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