Mg3H6SeO3
Alexandria ALEXAlex-ID: agm005233267 · 空间群: P1 (#1)
基础信息
组成
能量与稳定性
电子结构
其他信息
AB3C3D6_28_spg1
H4O MgSe MgO H2
2023-05-06 14:52:05.703778
引用参考
The crystal structure and related material properties of this entry were obtained from the Alexandria database (Alex-ID: agm005233267).
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 agm005233267
data_agm005233267
_cell_length_a 5.93253
_cell_length_b 5.96206
_cell_length_c 6.78953
_cell_angle_alpha 103.41611
_cell_angle_beta 92.57600
_cell_angle_gamma 120.00794
_cell_volume 198.55227
_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 0.23954 0.16407 0.73722 1.00000
Mg2 Mg 0.46009 0.77021 0.79993 1.00000
Mg3 Mg 0.88396 0.40157 0.87130 1.00000
H1 H 0.16561 0.97639 0.29467 1.00000
H2 H 0.55251 0.62649 0.29179 1.00000
H3 H 0.94674 0.26990 0.19832 1.00000
H4 H 0.99705 0.57137 0.28909 1.00000
H5 H 0.36302 0.98464 0.48503 1.00000
H6 H 0.48427 0.56611 0.37361 1.00000
Se1 Se 0.93146 0.87800 0.95504 1.00000
O1 O 0.53391 0.09712 0.73259 1.00000
O2 O 0.89492 0.39695 0.17692 1.00000
O3 O 0.17517 0.92545 0.42276 1.00000
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