Mg2PaAsO8
Alexandria ALEXAlex-ID: agm004902467 · 空间群: Cmmm (#65)
基础信息
组成
能量与稳定性
电子结构
其他信息
ABC2D8_356_spg65
MgO8 PaAsO5 Mg3(AsO4)2 MgPa2O6
2023-01-04 08:36:49.150056
引用参考
The crystal structure and related material properties of this entry were obtained from the Alexandria database (Alex-ID: agm004902467).
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
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# CIF generated by HEAS from Alexandria entry agm004902467
data_agm004902467
_cell_length_a 4.67050
_cell_length_b 4.67929
_cell_length_c 6.52688
_cell_angle_alpha 89.99966
_cell_angle_beta 89.99999
_cell_angle_gamma 90.88133
_cell_volume 142.62575
_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 0.50002 0.50003 0.76549 1.00000
Mg2 Mg 0.49998 0.49997 0.23451 1.00000
Pa1 Pa 0.00000 0.00000 0.50000 1.00000
As1 As 0.00000 0.00000 0.00000 1.00000
O1 O 0.18898 0.80988 0.21029 1.00000
O2 O 0.72043 0.72211 0.00002 1.00000
O3 O 0.81107 0.19015 0.21030 1.00000
O4 O 0.81102 0.19012 0.78971 1.00000
O5 O 0.27957 0.27789 0.99998 1.00000
O6 O 0.18893 0.80985 0.78970 1.00000
O7 O 0.68955 0.69130 0.49999 1.00000
O8 O 0.31045 0.30870 0.50001 1.00000
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