Tm(PaSe3)2
Alexandria ALEXAlex-ID: agm005756918 · 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
AB2C6_2189_spg12
TmPaSe4 PaSe2
2023-07-09 13:16:35.844790
引用参考
The crystal structure and related material properties of this entry were obtained from the Alexandria database (Alex-ID: agm005756918).
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 agm005756918
data_agm005756918
_cell_length_a 4.16039
_cell_length_b 8.44327
_cell_length_c 9.30280
_cell_angle_alpha 104.16103
_cell_angle_beta 102.92112
_cell_angle_gamma 90.00000
_cell_volume 308.31079
_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
Tm1 Tm 0.50000 0.00000 0.00000 1.00000
Pa1 Pa 0.83633 0.67582 0.67265 1.00000
Pa2 Pa 0.16367 0.32418 0.32735 1.00000
Se1 Se 0.33741 0.90208 0.67481 1.00000
Se2 Se 0.00723 0.23360 0.01446 1.00000
Se3 Se 0.67334 0.56025 0.34667 1.00000
Se4 Se 0.99277 0.76640 0.98554 1.00000
Se5 Se 0.66259 0.09792 0.32519 1.00000
Se6 Se 0.32666 0.43975 0.65333 1.00000
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