MgCrH10O9
Alexandria ALEXAlex-ID: agm005284166 · 空间群: P-1 (#2)
基础信息
组成
能量与稳定性
电子结构
其他信息
ABC9D10_1_spg2
MgCrO4 H2O
2023-05-30 03:04:23.036339
引用参考
The crystal structure and related material properties of this entry were obtained from the Alexandria database (Alex-ID: agm005284166).
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 agm005284166
data_agm005284166
_cell_length_a 6.22013
_cell_length_b 6.37035
_cell_length_c 10.95144
_cell_angle_alpha 75.24723
_cell_angle_beta 81.39667
_cell_angle_gamma 70.73585
_cell_volume 395.11864
_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
Mg1 Mg 0.00000 0.00000 0.00000 1.00000
Mg2 Mg 0.00000 0.50000 0.50000 1.00000
Cr1 Cr 0.64539 0.98325 0.28875 1.00000
Cr2 Cr 0.35461 0.01675 0.71125 1.00000
H1 H 0.66024 0.31095 0.63044 1.00000
H2 H 0.33976 0.68905 0.36956 1.00000
H3 H 0.56266 0.58584 0.60648 1.00000
H4 H 0.43734 0.41416 0.39352 1.00000
H5 H 0.90129 0.33143 0.78877 1.00000
H6 H 0.09871 0.66857 0.21123 1.00000
H7 H 0.66499 0.34825 0.86993 1.00000
H8 H 0.33501 0.65175 0.13007 1.00000
H9 H 0.74279 0.89437 0.85946 1.00000
H10 H 0.25721 0.10563 0.14054 1.00000
H11 H 0.75852 0.71518 0.99404 1.00000
H12 H 0.24148 0.28482 0.00596 1.00000
H13 H 0.31069 0.61364 0.87496 1.00000
H14 H 0.68931 0.38636 0.12504 1.00000
H15 H 0.29212 0.43786 0.80231 1.00000
H16 H 0.70788 0.56214 0.19769 1.00000
H17 H 0.10414 0.80560 0.59323 1.00000
H18 H 0.89586 0.19440 0.40677 1.00000
H19 H 0.83488 0.86189 0.62516 1.00000
H20 H 0.16512 0.13811 0.37484 1.00000
O1 O 0.82336 0.72374 0.33792 1.00000
O2 O 0.17664 0.27626 0.66208 1.00000
O3 O 0.38122 0.96555 0.29209 1.00000
O4 O 0.61878 0.03445 0.70791 1.00000
O5 O 0.35537 0.84317 0.62151 1.00000
O6 O 0.64463 0.15683 0.37849 1.00000
O7 O 0.27021 0.90939 0.85995 1.00000
O8 O 0.72979 0.09061 0.14005 1.00000
O9 O 0.69967 0.45442 0.59702 1.00000
O10 O 0.30033 0.54558 0.40298 1.00000
O11 O 0.83311 0.29866 0.87552 1.00000
O12 O 0.16689 0.70134 0.12448 1.00000
O13 O 0.83090 0.82354 0.93529 1.00000
O14 O 0.16910 0.17646 0.06471 1.00000
O15 O 0.36060 0.44821 0.87460 1.00000
O16 O 0.63940 0.55179 0.12540 1.00000
O17 O 0.96885 0.76339 0.58334 1.00000
O18 O 0.03115 0.23661 0.41666 1.00000
