Th5C2Se5
Alexandria ALEXAlex-ID: agm003373971 · 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
A2B5C5_31_spg12
Th2Se3 Th2C2Se Th2CSe
2022-02-08 15:41:23.443193
引用参考
The crystal structure and related material properties of this entry were obtained from the Alexandria database (Alex-ID: agm003373971).
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}
}
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# CIF generated by HEAS from Alexandria entry agm003373971
data_agm003373971
_cell_length_a 3.98375
_cell_length_b 7.09823
_cell_length_c 11.36638
_cell_angle_alpha 105.44972
_cell_angle_beta 90.00000
_cell_angle_gamma 106.29697
_cell_volume 296.37900
_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
Th1 Th 0.09738 0.19477 0.37367 1.00000
Th2 Th 0.65290 0.30580 0.79631 1.00000
Th3 Th 0.34710 0.69420 0.20369 1.00000
Th4 Th 0.90262 0.80523 0.62633 1.00000
Th5 Th 0.00000 0.00000 0.00000 1.00000
C1 C 0.04427 0.08853 0.79945 1.00000
C2 C 0.95573 0.91147 0.20055 1.00000
Se1 Se 0.50000 0.00000 0.50000 1.00000
Se2 Se 0.66877 0.33753 0.06454 1.00000
Se3 Se 0.75892 0.51783 0.36307 1.00000
Se4 Se 0.24108 0.48217 0.63693 1.00000
Se5 Se 0.33123 0.66247 0.93546 1.00000
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