Pm6Si2TeSe3
Alexandria ALEXAlex-ID: agm004598529 · 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
AB2C3D6_214_spg12
Pm3SiSe2 Pm3SiTe2
2022-06-29 17:12:30.003394
引用参考
The crystal structure and related material properties of this entry were obtained from the Alexandria database (Alex-ID: agm004598529).
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 agm004598529
data_agm004598529
_cell_length_a 4.25681
_cell_length_b 8.60426
_cell_length_c 9.53006
_cell_angle_alpha 102.42442
_cell_angle_beta 102.90505
_cell_angle_gamma 90.00000
_cell_volume 331.84664
_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 0.32705 0.89612 0.65409 1.00000
Pm2 Pm 0.66977 0.57810 0.33954 1.00000
Pm3 Pm 0.67295 0.10388 0.34591 1.00000
Pm4 Pm 0.00757 0.26947 0.01513 1.00000
Pm5 Pm 0.99243 0.73053 0.98487 1.00000
Pm6 Pm 0.33023 0.42190 0.66046 1.00000
Si1 Si 0.83255 0.66435 0.66510 1.00000
Si2 Si 0.16745 0.33565 0.33490 1.00000
Te1 Te 0.50000 0.00000 0.00000 1.00000
Se1 Se 0.50000 0.50000 0.00000 1.00000
Se2 Se 0.83701 0.16369 0.67401 1.00000
Se3 Se 0.16299 0.83631 0.32599 1.00000
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