PmCr2H7
Alexandria ALEXAlex-ID: agm006209101 · 空间群: Cmm2 (#35)
基础信息
组成
能量与稳定性
电子结构
其他信息
AB2C7_743_spg12
CrH PmH3 H2
2023-12-18 09:10:29
引用参考
The crystal structure and related material properties of this entry were obtained from the Alexandria database (Alex-ID: agm006209101).
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
加载 3D 结构...
# CIF generated by HEAS from Alexandria entry agm006209101
data_agm006209101
_cell_length_a 4.43458
_cell_length_b 6.33480
_cell_length_c 4.41123
_cell_angle_alpha 134.22955
_cell_angle_beta 59.72795
_cell_angle_gamma 110.54276
_cell_volume 76.68780
_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
H1 H 0.19229 0.93004 0.57266 1.00000
H2 H 0.75377 0.93079 0.57071 1.00000
H3 H 0.47401 0.62598 0.76683 1.00000
H4 H 0.97291 0.12199 0.26341 1.00000
H5 H 0.47314 0.57179 0.21288 1.00000
H6 H 0.47277 0.12218 0.26358 1.00000
H7 H 0.97303 0.62625 0.76711 1.00000
Pm1 Pm 0.97357 0.38990 0.03095 1.00000
Cr1 Cr 0.32496 0.86784 0.80720 1.00000
Cr2 Cr 0.62195 0.87062 0.21285 1.00000
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