Pm4MoO10
Alexandria ALEXAlex-ID: agm005994656 · 空间群: I4/m (#87)
基础信息
组成
能量与稳定性
电子结构
其他信息
AB4C10_7_spg87
Pm2(MoO4)3 Pm6MoO12 PmO2
2023-08-08 10:02:47.133964
引用参考
The crystal structure and related material properties of this entry were obtained from the Alexandria database (Alex-ID: agm005994656).
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 agm005994656
data_agm005994656
_cell_length_a 5.49283
_cell_length_b 6.66597
_cell_length_c 6.66598
_cell_angle_alpha 80.22684
_cell_angle_beta 65.66913
_cell_angle_gamma 65.66919
_cell_volume 202.64389
_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
Pm1 Pm 0.40168 0.79506 0.40159 1.00000
Pm2 Pm 0.80327 0.59841 0.79506 1.00000
Pm3 Pm 0.19673 0.40159 0.20494 1.00000
Pm4 Pm 0.59832 0.20494 0.59841 1.00000
Mo1 Mo 0.00000 0.00000 0.00000 1.00000
O1 O 0.25000 0.50000 0.50000 1.00000
O2 O 0.68517 0.27031 0.91614 1.00000
O3 O 0.04453 0.08386 0.27031 1.00000
O4 O 0.39869 0.91614 0.72969 1.00000
O5 O 0.87161 0.72969 0.08386 1.00000
O6 O 0.31483 0.72969 0.08386 1.00000
O7 O 0.75000 0.50000 0.50000 1.00000
O8 O 0.12839 0.27031 0.91614 1.00000
O9 O 0.60131 0.08386 0.27031 1.00000
O10 O 0.95547 0.91614 0.72969 1.00000
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