Y3Tm(ScSe3)2
Alexandria ALEXAlex-ID: agm004599779 · 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_175_spg12
Y4TmSe5 YTmSe2 ScSe
2022-06-29 01:22:59.665751
引用参考
The crystal structure and related material properties of this entry were obtained from the Alexandria database (Alex-ID: agm004599779).
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 agm004599779
data_agm004599779
_cell_length_a 6.93140
_cell_length_b 6.93140
_cell_length_c 6.97235
_cell_angle_alpha 99.50601
_cell_angle_beta 99.50601
_cell_angle_gamma 120.26748
_cell_volume 272.94358
_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
Y1 Y 0.16361 0.83639 0.50000 1.00000
Y2 Y 0.83639 0.16361 0.50000 1.00000
Y3 Y 0.50000 0.50000 0.50000 1.00000
Tm1 Tm 0.00000 0.00000 0.00000 1.00000
Sc1 Sc 0.33275 0.66725 0.00000 1.00000
Sc2 Sc 0.66725 0.33275 0.00000 1.00000
Se1 Se 0.92051 0.58153 0.76190 1.00000
Se2 Se 0.73856 0.73856 0.23471 1.00000
Se3 Se 0.07949 0.41847 0.23810 1.00000
Se4 Se 0.58153 0.92051 0.76190 1.00000
Se5 Se 0.26144 0.26144 0.76529 1.00000
Se6 Se 0.41847 0.07949 0.23810 1.00000
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