Sm2Y3ThP6
Alexandria ALEXAlex-ID: agm036724813 · 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
Y7ThP8 Sm3ThP4 Sm5ThP6
2025-03-07 06:32:08
引用参考
The crystal structure and related material properties of this entry were obtained from the Alexandria database (Alex-ID: agm036724813).
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 agm036724813
data_agm036724813
_cell_length_a 7.05060
_cell_length_b 7.05060
_cell_length_c 7.03684
_cell_angle_alpha 80.37826
_cell_angle_beta 99.62174
_cell_angle_gamma 60.04803
_cell_volume 285.67872
_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
Sm1 Sm 0.33359 0.33359 0.00000 1.00000
Sm2 Sm 0.66641 0.66641 0.00000 1.00000
Y1 Y 0.16715 0.16715 0.50000 1.00000
Y2 Y 0.83285 0.83285 0.50000 1.00000
Y3 Y 0.50000 0.50000 0.50000 1.00000
Th1 Th 0.00000 0.00000 0.00000 1.00000
P1 P 0.41740 0.91491 0.25549 1.00000
P2 P 0.24720 0.75280 0.74529 1.00000
P3 P 0.58260 0.08509 0.74451 1.00000
P4 P 0.08509 0.58260 0.25549 1.00000
P5 P 0.75280 0.24720 0.25471 1.00000
P6 P 0.91491 0.41740 0.74451 1.00000
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