Pm4Se3O2
Alexandria ALEXAlex-ID: agm005643402 · 空间群: C2/m (#12)
基础信息
组成
能量与稳定性
电子结构
其他信息
A2B3C4_33_spg2
PmSe Pm2SeO2
2023-06-27 19:40:22.386391
引用参考
The crystal structure and related material properties of this entry were obtained from the Alexandria database (Alex-ID: agm005643402).
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 agm005643402
data_agm005643402
_cell_length_a 3.99197
_cell_length_b 6.87222
_cell_length_c 8.08227
_cell_angle_alpha 73.62737
_cell_angle_beta 75.70242
_cell_angle_gamma 73.11556
_cell_volume 200.24655
_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 0.31681 0.26134 0.10504 1.00000
Pm2 Pm 0.68319 0.73866 0.89496 1.00000
Pm3 Pm 0.10935 0.18147 0.59983 1.00000
Pm4 Pm 0.89065 0.81853 0.40017 1.00000
Se1 Se 0.38548 0.51053 0.71851 1.00000
Se2 Se 0.00000 0.00000 0.00000 1.00000
Se3 Se 0.61452 0.48947 0.28149 1.00000
O1 O 0.31157 0.00677 0.37010 1.00000
O2 O 0.68843 0.99323 0.62990 1.00000
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