Cr8H2O
Alexandria ALEXAlex-ID: agm007315041 · 空间群: P2/m (#10)
基础信息
组成
能量与稳定性
电子结构
其他信息
AB2C8_921_spg12
CrHO2 CrH Cr
2024-03-24 14:38:38.540183
引用参考
The crystal structure and related material properties of this entry were obtained from the Alexandria database (Alex-ID: agm007315041).
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 agm007315041
data_agm007315041
_cell_length_a 5.16360
_cell_length_b 5.50318
_cell_length_c 6.27497
_cell_angle_alpha 90.00373
_cell_angle_beta 89.99665
_cell_angle_gamma 88.44775
_cell_volume 178.24571
_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 0.74100 0.66050 0.49997 1.00000
Cr2 Cr 0.25900 0.33950 0.50003 1.00000
Cr3 Cr 0.25762 0.32952 0.00003 1.00000
Cr4 Cr 0.76787 0.16324 0.24865 1.00000
Cr5 Cr 0.76787 0.16324 0.75142 1.00000
Cr6 Cr 0.74238 0.67048 0.99997 1.00000
Cr7 Cr 0.23213 0.83676 0.75135 1.00000
Cr8 Cr 0.23213 0.83676 0.24858 1.00000
H1 H 0.63693 0.31627 0.50006 1.00000
H2 H 0.36307 0.68373 0.49994 1.00000
O1 O 0.00000 0.00000 0.00000 1.00000
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