Ce2TmSe5
Alexandria ALEXAlex-ID: agm044197982 · 空间群: Pnma (#62)
基础信息
组成
能量与稳定性
电子结构
其他信息
AB2C5_36_spg62
Ce3Se5 CeSe2 Tm2Se3
2024-12-29 23:57:35
引用参考
The crystal structure and related material properties of this entry were obtained from the Alexandria database (Alex-ID: agm044197982).
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 agm044197982
data_agm044197982
_cell_length_a 7.75802
_cell_length_b 8.40358
_cell_length_c 12.32640
_cell_angle_alpha 90.00000
_cell_angle_beta 90.00000
_cell_angle_gamma 90.00000
_cell_volume 803.62135
_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
Ce1 Ce 0.48087 0.00096 0.32031 1.00000
Ce2 Ce 0.51913 0.99904 0.67969 1.00000
Ce3 Ce 0.98087 0.99904 0.17969 1.00000
Ce4 Ce 0.51913 0.50096 0.67969 1.00000
Ce5 Ce 0.01913 0.00096 0.82031 1.00000
Ce6 Ce 0.48087 0.49904 0.32031 1.00000
Ce7 Ce 0.01913 0.49904 0.82031 1.00000
Ce8 Ce 0.98087 0.50096 0.17969 1.00000
Tm1 Tm 0.42563 0.25000 0.00739 1.00000
Tm2 Tm 0.57437 0.75000 0.99261 1.00000
Tm3 Tm 0.92563 0.75000 0.49261 1.00000
Tm4 Tm 0.07437 0.25000 0.50739 1.00000
Se1 Se 0.03795 0.25000 0.00269 1.00000
Se2 Se 0.96205 0.75000 0.99731 1.00000
Se3 Se 0.53795 0.75000 0.49731 1.00000
Se4 Se 0.46205 0.25000 0.50269 1.00000
Se5 Se 0.33614 0.53993 0.09892 1.00000
Se6 Se 0.66386 0.46007 0.90108 1.00000
Se7 Se 0.83614 0.46007 0.40108 1.00000
Se8 Se 0.66386 0.03993 0.90108 1.00000
Se9 Se 0.16386 0.53993 0.59892 1.00000
Se10 Se 0.33614 0.96007 0.09892 1.00000
Se11 Se 0.16386 0.96007 0.59892 1.00000
Se12 Se 0.83614 0.03993 0.40108 1.00000
Se13 Se 0.19745 0.25000 0.28795 1.00000
Se14 Se 0.80255 0.75000 0.71205 1.00000
Se15 Se 0.69745 0.75000 0.21205 1.00000
Se16 Se 0.30255 0.25000 0.78795 1.00000
Se17 Se 0.67165 0.25000 0.18463 1.00000
Se18 Se 0.32835 0.75000 0.81537 1.00000
Se19 Se 0.17165 0.75000 0.31537 1.00000
Se20 Se 0.82835 0.25000 0.68463 1.00000
